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Benzenecarboperoxoic acid, 1, 1-dimethylethyl Ester

  1. Alakesh B.1,
  2. Vishnumaya B.1,
  3. Vinod K. Singh2

Published Online: 16 SEP 2013

DOI: 10.1002/047084289X.rn01616

e-EROS Encyclopedia of Reagents for Organic Synthesis

e-EROS Encyclopedia of Reagents for Organic Synthesis

How to Cite

Alakesh, B., Vishnumaya, B. and Singh, V. K. 2013. Benzenecarboperoxoic acid, 1, 1-dimethylethyl Ester. e-EROS Encyclopedia of Reagents for Organic Synthesis. .

Author Information

  1. 1

    Indian Institute of Science Education and Research, Bhopal, MP, India

  2. 2

    Indian Institute of Technology, Kanpur, UP, India

Publication History

  1. Published Online: 16 SEP 2013

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  1. 1 - 170
Compound Information
Drug synonym:Not Available
Molecular Weight:194.2271
Molecular Formula:C11H14O3
SMILES:CC(C)(C)OOC(=O)C1=CC=CC=C1
InChI:1S/C11H14O3/c1-11(2,3)14-13-10(12)9-7-5-4-6-8-9/h4-8H,1-3H3
InChIKey:GJBRNHKUVLOCEB-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:Not Available
Molecular Formula:Not Available
SMILES:Not Available
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:Not Available
Molecular Formula:Not Available
SMILES:Not Available
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:73.1137
Molecular Formula:C4H9O
SMILES:CC(C)(C)[O]
InChI:1S/C4H10O/c1-4(2,3)5/h5H,1-3H3
InChIKey:DKGAVHZHDRPRBM-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:Not Available
Molecular Formula:Not Available
SMILES:Not Available
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:Not Available
Molecular Formula:Not Available
SMILES:Not Available
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:Not Available
Molecular Formula:Not Available
SMILES:Not Available
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:561.235
Molecular Formula:C30H45CuN2O4
SMILES:C1CCC=CC1.[Cu]OC(=O)c1ccccc1.CC(C)(C)[C@H]1COC(=N1)C(C)(C)C1=N[C@H](CO1)C(C)(C)C
InChI:1S/C17H30N2O2.C7H6O2.C6H10.Cu/c1-15(2,3)11-9-20-13(18-11)17(7,8)14-19-12(10-21-14)16(4,5)6;8-7(9)6-4-2-1-3-5-6;1-2-4-6-5-3-1;/h11-12H,9-10H2,1-8H3;1-5H,(H,8,9);1-2H,3-6H2;/q;;;+1/p-1/t11-,12-;;;/m1.../s1
InChIKey:KLXMEBWBMQTCFD-BEOOHURISA-M
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Compound Information
Drug synonym:Not Available
Molecular Weight:202.2491
Molecular Formula:C13H14O2
SMILES:[H][C@@]1(CCCC=C1)OC(=O)C1=CC=CC=C1
InChI:1S/C13H14O2/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1,3-5,7-9,12H,2,6,10H2/t12-/m1/s1
InChIKey:APZIYLKXAJJSIZ-GFCCVEGCSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:202.2491
Molecular Formula:C13H14O2
SMILES:O=C(O[C@@H]1CCCC=C1)C1=CC=CC=C1
InChI:1S/C13H14O2/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1,3-5,7-9,12H,2,6,10H2/t12-/m0/s1
InChIKey:APZIYLKXAJJSIZ-LBPRGKRZSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:Not Available
Molecular Formula:Not Available
SMILES:Not Available
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:82.1436
Molecular Formula:C6H10
SMILES:C1CCC=CC1
InChI:1S/C6H10/c1-2-4-6-5-3-1/h1-2H,3-6H2
InChIKey:HGCIXCUEYOPUTN-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:202.2491
Molecular Formula:C13H14O2
SMILES:[O:9]=[C:7]([O:8][CH:6]1[CH2:1][CH2:2][CH2:3][CH:4]=[CH:5]1)[C:10]1=[CH:11][CH:12]=[CH:13][CH:14]=[CH:15]1
InChI:1S/C13H14O2/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1,3-5,7-9,12H,2,6,10H2
InChIKey:APZIYLKXAJJSIZ-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:143.45
Molecular Formula:BrCu
SMILES:[Cu+].[Br-]
InChI:1S/BrH.Cu/h1H;/q;+1/p-1
InChIKey:NKNDPYCGAZPOFS-UHFFFAOYSA-M
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Compound Information
Drug synonym:Not Available
Molecular Weight:78.1118
Molecular Formula:C6H6
SMILES:C1=CC=CC=C1
InChI:1S/C6H6/c1-2-4-6-5-3-1/h1-6H
InChIKey:UHOVQNZJYSORNB-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:84.1595
Molecular Formula:C6H12
SMILES:CCCCC=C
InChI:1S/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3
InChIKey:LIKMAJRDDDTEIG-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:204.2649
Molecular Formula:C13H16O2
SMILES:CCCC(OC(=O)c1ccccc1)C=C
InChI:1S/C13H16O2/c1-3-8-12(4-2)15-13(14)11-9-6-5-7-10-11/h4-7,9-10,12H,2-3,8H2,1H3
InChIKey:PWEVLLZPVANVOL-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:204.2649
Molecular Formula:C13H16O2
SMILES:CCC\C=C\COC(=O)c1ccccc1
InChI:1S/C13H16O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h4-10H,2-3,11H2,1H3/b8-4+
InChIKey:IRWNFSMZBFIURE-XBXARRHUSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:70.1329
Molecular Formula:C5H10
SMILES:CC\C=C\C
InChI:1S/C5H10/c1-3-5-4-2/h3,5H,4H2,1-2H3/b5-3+
InChIKey:QMMOXUPEWRXHJS-HWKANZROSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:190.2384
Molecular Formula:C12H14O2
SMILES:C\C=C\C(C)OC(=O)c1ccccc1
InChI:1S/C12H14O2/c1-3-7-10(2)14-12(13)11-8-5-4-6-9-11/h3-10H,1-2H3/b7-3+
InChIKey:JIOBIAWUJGIJKY-XVNBXDOJSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:98.999
Molecular Formula:ClCu
SMILES:[Cl-].[Cu+]
InChI:1S/ClH.Cu/h1H;/q;+1/p-1
InChIKey:OXBLHERUFWYNTN-UHFFFAOYSA-M
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Compound Information
Drug synonym:Not Available
Molecular Weight:70.1329
Molecular Formula:C5H10
SMILES:CC=C(C)C
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:190.2384
Molecular Formula:C12H14O2
SMILES:CC(OC(=O)c1ccccc1)C(C)=C
InChI:1S/C12H14O2/c1-9(2)10(3)14-12(13)11-7-5-4-6-8-11/h4-8,10H,1H2,2-3H3
InChIKey:QDWZSKYMUBIRDQ-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:84.1595
Molecular Formula:C6H12
SMILES:CC(C)=C(C)C
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:204.2649
Molecular Formula:C13H16O2
SMILES:CC(=C)C(C)(C)OC(=O)c1ccccc1
InChI:1S/C13H16O2/c1-10(2)13(3,4)15-12(14)11-8-6-5-7-9-11/h5-9H,1H2,2-4H3
InChIKey:IVKVIFJKMKKAEP-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:112.2126
Molecular Formula:C8H16
SMILES:[CH3:3][C:2](=[CH2:1])[CH2:4][C:5]([CH3:6])([CH3:7])[CH3:8]
InChI:1S/C8H16/c1-7(2)6-8(3,4)5/h1,6H2,2-5H3
InChIKey:FXNDIJDIPNCZQJ-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:232.3181
Molecular Formula:C15H20O2
SMILES:CC(=C)C(OC(=O)c1ccccc1)C(C)(C)C
InChI:1S/C15H20O2/c1-11(2)13(15(3,4)5)17-14(16)12-9-7-6-8-10-12/h6-10,13H,1H2,2-5H3
InChIKey:OKKREYXZHIUVMM-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:68.117
Molecular Formula:C5H8
SMILES:C1CC=CC1
InChI:1S/C5H8/c1-2-4-5-3-1/h1-2H,3-5H2
InChIKey:LPIQUOYDBNQMRZ-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:188.2225
Molecular Formula:C12H12O2
SMILES:O=C(OC1CCC=C1)C1=CC=CC=C1
InChI:1S/C12H12O2/c13-12(10-6-2-1-3-7-10)14-11-8-4-5-9-11/h1-4,6-8,11H,5,9H2
InChIKey:BTLKCQKGDWHFJF-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:96.1702
Molecular Formula:C7H12
SMILES:C1CCC=CCC1
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:216.2756
Molecular Formula:C14H16O2
SMILES:O=C(OC1CCCCC=C1)C1=CC=CC=C1
InChI:1S/C14H16O2/c15-14(12-8-4-3-5-9-12)16-13-10-6-1-2-7-11-13/h3-6,8-10,13H,1-2,7,11H2
InChIKey:SAPITEXLTPVWLM-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:108.1809
Molecular Formula:C8H12
SMILES:C1C\C=C/CC\C=C/1
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:228.2863
Molecular Formula:C15H16O2
SMILES:O=C(OC1C\C=C/CC\C=C/1)C1=CC=CC=C1
InChI:1S/C15H16O2/c16-15(13-9-5-4-6-10-13)17-14-11-7-2-1-3-8-12-14/h2,4-10,12,14H,1,3,11H2/b7-2-,12-8-
InChIKey:VHPVLYKATRTBJC-XJHCEOHRSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:228.2863
Molecular Formula:C15H16O2
SMILES:O=C(OC1CCC\C=C/C=C\1)c1ccccc1
InChI:1S/C15H16O2/c16-15(13-9-5-4-6-10-13)17-14-11-7-2-1-3-8-12-14/h1-2,4-7,9-11,14H,3,8,12H2/b2-1-,11-7-
InChIKey:ZSIPOWLOZLQOOC-NWABZXTGSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:119.1836
Molecular Formula:C9H12
SMILES:C[C-](C)C1=CC=CC=C1
InChI:1S/C9H11/c1-8(2)9-6-4-3-5-7-9/h3-7H,1-2H3/q-1
InChIKey:NCCMLVRJQAWFKV-UHFFFAOYSA-N
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Compound Information
Drug synonym:benzenecarboxylic acid
Molecular Weight:122.1213
Molecular Formula:C7H6O2
SMILES:OC(=O)C1=CC=CC=C1
InChI:1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
InChIKey:WPYMKLBDIGXBTP-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:240.297
Molecular Formula:C16H16O2
SMILES:CC(C)(OC(=O)c1ccccc1)c1ccccc1
InChI:1S/C16H16O2/c1-16(2,14-11-7-4-8-12-14)18-15(17)13-9-5-3-6-10-13/h3-12H,1-2H3
InChIKey:NXJDJWDGNKYULY-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:90.121
Molecular Formula:C4H10O2
SMILES:CC(C)(C)OO
InChI:1S/C4H10O2/c1-4(2,3)6-5/h5H,1-3H3
InChIKey:CIHOLLKRGTVIJN-UHFFFAOYSA-N
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Compound Information
Drug synonym:ethoxyethane, ethyl ether
Molecular Weight:74.1216
Molecular Formula:C4H10O
SMILES:CCOCC
InChI:1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3
InChIKey:RTZKZFJDLAIYFH-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:194.2271
Molecular Formula:C11H14O3
SMILES:CCOC(C)OC(=O)c1ccccc1
InChI:1S/C11H14O3/c1-3-13-9(2)14-11(12)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
InChIKey:KPMGSUJBXVLXSQ-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:114.1855
Molecular Formula:C7H14O
SMILES:CC(C)(C)OCC=C
InChI:1S/C7H14O/c1-5-6-8-7(2,3)4/h5H,1,6H2,2-4H3
InChIKey:FHVRTMVXBVDWCK-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:234.2909
Molecular Formula:C14H18O3
SMILES:CC(C)(C)OC(OC(=O)c1ccccc1)C=C
InChI:1S/C14H18O3/c1-5-12(17-14(2,3)4)16-13(15)11-9-7-6-8-10-11/h5-10,12H,1H2,2-4H3
InChIKey:GMHFGLKYAVFYSY-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:89.179
Molecular Formula:C4H8S
SMILES:[H][S+]1CCCC1
InChI:1S/C4H8S/c1-2-4-5-3-1/h1-4H2/p+1
InChIKey:RAOIDOHSFRTOEL-UHFFFAOYSA-O
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Compound Information
Drug synonym:Not Available
Molecular Weight:208.277
Molecular Formula:C11H12O2S
SMILES:O=C(OC1CCCS1)c1ccccc1
InChI:1S/C11H12O2S/c12-11(9-5-2-1-3-6-9)13-10-7-4-8-14-10/h1-3,5-6,10H,4,7-8H2
InChIKey:GFQZMGVKSGNWGT-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:56.1063
Molecular Formula:C4H8
SMILES:CCC=C
InChI:1S/C4H8/c1-3-4-2/h3H,1,4H2,2H3
InChIKey:VXNZUUAINFGPBY-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:176.2118
Molecular Formula:C11H12O2
SMILES:CC(OC(=O)C1=CC=CC=C1)C=C
InChI:1S/C11H12O2/c1-3-9(2)13-11(12)10-7-5-4-6-8-10/h3-9H,1H2,2H3
InChIKey:ZNWBXXLWBPWQAT-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:176.2118
Molecular Formula:C11H12O2
SMILES:C\C=C\COC(=O)c1ccccc1
InChI:1S/C11H12O2/c1-2-3-9-13-11(12)10-7-5-4-6-8-10/h2-8H,9H2,1H3/b3-2+
InChIKey:QYOVCBKZFRCMCG-NSCUHMNNSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:56.1063
Molecular Formula:C4H8
SMILES:C\C=C\C
InChI:1S/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+
InChIKey:IAQRGUVFOMOMEM-ONEGZZNKSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:56.1063
Molecular Formula:C4H8
SMILES:C\C=C/C
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:188.2225
Molecular Formula:C12H12O2
SMILES:O=C(O[C@H]1CCC=C1)C1=CC=CC=C1
InChI:1S/C12H12O2/c13-12(10-6-2-1-3-7-10)14-11-8-4-5-9-11/h1-4,6-8,11H,5,9H2/t11-/m1/s1
InChIKey:BTLKCQKGDWHFJF-LLVKDONJSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:188.2225
Molecular Formula:C12H12O2
SMILES:O=C(O[C@@H]1CCC=C1)C1=CC=CC=C1
InChI:1S/C12H12O2/c13-12(10-6-2-1-3-7-10)14-11-8-4-5-9-11/h1-4,6-8,11H,5,9H2/t11-/m0/s1
InChIKey:BTLKCQKGDWHFJF-NSHDSACASA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:143.091
Molecular Formula:Cu2O
SMILES:[O--].[Cu+].[Cu+]
InChI:1S/2Cu.O/q2*+1;-2
InChIKey:KRFJLUBVMFXRPN-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:115.1305
Molecular Formula:C5H9NO2
SMILES:OC(=O)C1CCCN1
InChI:1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)
InChIKey:ONIBWKKTOPOVIA-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:41.0519
Molecular Formula:C2H3N
SMILES:CC#N
InChI:1S/C2H3N/c1-2-3/h1H3
InChIKey:WEVYAHXRMPXWCK-UHFFFAOYSA-N
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Compound Information
Drug synonym:propanoic acid
Molecular Weight:73.0706
Molecular Formula:C3H6O2
SMILES:CCC([O-])=O
InChI:1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)/p-1
InChIKey:XBDQKXXYIPTUBI-UHFFFAOYSA-M
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Compound Information
Drug synonym:Not Available
Molecular Weight:154.2063
Molecular Formula:C9H14O2
SMILES:CCC(=O)O[C@H]1CCCC=C1
InChI:1S/C9H14O2/c1-2-9(10)11-8-6-4-3-5-7-8/h4,6,8H,2-3,5,7H2,1H3/t8-/m1/s1
InChIKey:SVOZXRBLMBPIKG-MRVPVSSYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:154.2063
Molecular Formula:C9H14O2
SMILES:CCC(=O)O[C@@H]1CCCC=C1
InChI:1S/C9H14O2/c1-2-9(10)11-8-6-4-3-5-7-8/h4,6,8H,2-3,5,7H2,1H3/t8-/m0/s1
InChIKey:SVOZXRBLMBPIKG-QMMMGPOBSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:181.634
Molecular Formula:C4H6CuO4
SMILES:[Cu++].CC([O-])=O.CC([O-])=O
InChI:1S/2C2H4O2.Cu/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2
InChIKey:OPQARKPSCNTWTJ-UHFFFAOYSA-L
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Compound Information
Drug synonym:Not Available
Molecular Weight:416.6015
Molecular Formula:C27H36N4
SMILES:CC(C)[C@H]1CN(\C(N1)=C\C1=N[C@H](CN1c1ccc(C)cc1)C(C)C)c1ccc(C)cc1
InChI:1S/C27H36N4/c1-18(2)24-16-30(22-11-7-20(5)8-12-22)26(28-24)15-27-29-25(19(3)4)17-31(27)23-13-9-21(6)10-14-23/h7-15,18-19,24-25,28H,16-17H2,1-6H3/b26-15+/t24-,25-/m1/s1
InChIKey:UVKUNHWZJJONSI-KRUAXBISSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:212.615
Molecular Formula:CHCuF3O3S
SMILES:[Cu+].[O-]S(=O)(=O)C(F)(F)F
InChI:1S/CHF3O3S.Cu/c2-1(3,4)8(5,6)7;/h(H,5,6,7);/q;+1/p-1
InChIKey:YNYHGRUPNQLZHB-UHFFFAOYSA-M
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Compound Information
Drug synonym:Not Available
Molecular Weight:484.634
Molecular Formula:C33H32N4
SMILES:C(N1C[C@@H](N\C1=C/C1=N[C@H](CN1Cc1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
InChI:1S/C33H32N4/c1-5-13-26(14-6-1)22-36-24-30(28-17-9-3-10-18-28)34-32(36)21-33-35-31(29-19-11-4-12-20-29)25-37(33)23-27-15-7-2-8-16-27/h1-21,30-31,34H,22-25H2/b32-21+/t30-,31-/m1/s1
InChIKey:ZLKJEWCGBXNEOM-PQOATNICSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:58.0791
Molecular Formula:C3H6O
SMILES:CC(C)=O
InChI:1S/C3H6O/c1-3(2)4/h1-2H3
InChIKey:CSCPPACGZOOCGX-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:96.1702
Molecular Formula:C7H12
SMILES:CC1=CCCCC1
InChI:1S/C7H12/c1-7-5-3-2-4-6-7/h5H,2-4,6H2,1H3
InChIKey:CTMHWPIWNRWQEG-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:216.2756
Molecular Formula:C14H16O2
SMILES:CC1(CCCC=C1)OC(=O)c1ccccc1
InChI:1S/C14H16O2/c1-14(10-6-3-7-11-14)16-13(15)12-8-4-2-5-9-12/h2,4-6,8-10H,3,7,11H2,1H3
InChIKey:AOBPWLYHROKUIS-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:216.2756
Molecular Formula:C14H16O2
SMILES:CC1=CCCCC1OC(=O)c1ccccc1
InChI:1S/C14H16O2/c1-11-7-5-6-10-13(11)16-14(15)12-8-3-2-4-9-12/h2-4,7-9,13H,5-6,10H2,1H3
InChIKey:OJUHJLGYRITBLQ-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:216.2756
Molecular Formula:C14H16O2
SMILES:CC1=CC(CCC1)OC(=O)c1ccccc1
InChI:1S/C14H16O2/c1-11-6-5-9-13(10-11)16-14(15)12-7-3-2-4-8-12/h2-4,7-8,10,13H,5-6,9H2,1H3
InChIKey:UVLFMXNNSMGUBY-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:361.684
Molecular Formula:C2H2CuF6O6S2
SMILES:[Cu++].[O-]S(=O)(=O)C(F)(F)F.[O-]S(=O)(=O)C(F)(F)F
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:266.3791
Molecular Formula:C15H26N2O2
SMILES:CC(C)[C@H]1COC(=N1)C(C)(C)C1=N[C@H](CO1)C(C)C
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:294.4323
Molecular Formula:C17H30N2O2
SMILES:CC(C)(C)[C@H]1COC(=N1)C(C)(C)C1=N[C@H](CO1)C(C)(C)C
InChI:1S/C17H30N2O2/c1-15(2,3)11-9-20-13(18-11)17(7,8)14-19-12(10-21-14)16(4,5)6/h11-12H,9-10H2,1-8H3/t11-,12-/m1/s1
InChIKey:DPMGLJUMNRDNMX-VXGBXAGGSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:450.656
Molecular Formula:C29H42N2O2
SMILES:CC(C)(C1=N[C@@H](CO1)C12C[C@H]3C[C@H](C[C@H](C3)C1)C2)C1=N[C@@H](CO1)C12C[C@H]3C[C@H](C[C@H](C3)C1)C2
InChI:1S/C29H42N2O2/c1-27(2,25-30-23(15-32-25)28-9-17-3-18(10-28)5-19(4-17)11-28)26-31-24(16-33-26)29-12-20-6-21(13-29)8-22(7-20)14-29/h17-24H,3-16H2,1-2H3/t17-,18+,19-,20-,21+,22-,23-,24-,28?,29?/m0/s1
InChIKey:HPJKYBLONLIWSX-YTZPVPEGSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:Not Available
Molecular Formula:Not Available
SMILES:Not Available
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:Not Available
Molecular Formula:Not Available
SMILES:Not Available
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:Not Available
Molecular Formula:Not Available
SMILES:Not Available
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:Not Available
Molecular Formula:Not Available
SMILES:Not Available
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:108.1411
Molecular Formula:C6H8N2
SMILES:NNC1=CC=CC=C1
InChI:1S/C6H8N2/c7-8-6-4-2-1-3-5-6/h1-5,8H,7H2
InChIKey:HKOOXMFOFWEVGF-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:967.451
Molecular Formula:C43H39CuF6N3O8S2
SMILES:FC(F)(F)S(=O)(=O)O[Cu]OS(=O)(=O)C(F)(F)F.CC(C)[C@@H]1N=C(OC1(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC(=N1)C1=N[C@@H](C(C)C)C(O1)(C1=CC=CC=C1)C1=CC=CC=C1
InChI:1S/C41H39N3O2.2CHF3O3S.Cu/c1-28(2)36-40(30-18-9-5-10-19-30,31-20-11-6-12-21-31)45-38(43-36)34-26-17-27-35(42-34)39-44-37(29(3)4)41(46-39,32-22-13-7-14-23-32)33-24-15-8-16-25-33;2*2-1(3,4)8(5,6)7;/h5-29,36-37H,1-4H3;2*(H,5,6,7);/q;;;+2/p-2/t36-,37-;;;/m0.../s1
InChIKey:BLJNZZXLMVBUTM-JAYVDDSVSA-L
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Compound Information
Drug synonym:Not Available
Molecular Weight:Not Available
Molecular Formula:Not Available
SMILES:Not Available
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:Not Available
Molecular Formula:Not Available
SMILES:Not Available
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:63.546
Molecular Formula:Cu
SMILES:[Cu]
InChI:1S/Cu
InChIKey:RYGMFSIKBFXOCR-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:141.1677
Molecular Formula:C7H11NO2
SMILES:OC(=O)C1N[C@@H]2CC[C@H]1C2
InChI:1S/C7H11NO2/c9-7(10)6-4-1-2-5(3-4)8-6/h4-6,8H,1-3H2,(H,9,10)/t4-,5+,6?/m0/s1
InChIKey:BMVVXSIHLQYXJJ-YRZWDFBDSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:206.2808
Molecular Formula:C13H18O2
SMILES:CC1(C)O[C@H]2[C@H]3C[C@@H]([C@H]2O1)[C@H]1C=CC[C@@H]31
InChI:1S/C13H18O2/c1-13(2)14-11-9-6-10(12(11)15-13)8-5-3-4-7(8)9/h3-4,7-12H,5-6H2,1-2H3/t7-,8+,9+,10-,11+,12-/m0/s1
InChIKey:UYCMVXJNHUSDSB-ZYQGQYISSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:326.3863
Molecular Formula:C20H22O4
SMILES:CC1(C)O[C@@H]2[C@@H]3C[C@H]([C@@H]2O1)[C@@H]1[C@@H](OC(=O)c2ccccc2)C=C[C@H]31
InChI:1S/C20H22O4/c1-20(2)23-17-13-10-14(18(17)24-20)16-12(13)8-9-15(16)22-19(21)11-6-4-3-5-7-11/h3-9,12-18H,10H2,1-2H3/t12-,13-,14+,15+,16-,17-,18+/m1/s1
InChIKey:WRLJKJITPKWEDX-QZFSLIMTSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:326.3863
Molecular Formula:C20H22O4
SMILES:CC1(C)O[C@H]2[C@@H]3C[C@H]([C@H]2O1)[C@H]1[C@H](OC(=O)c2ccccc2)C=C[C@@H]31
InChI:1S/C20H22O4/c1-20(2)23-17-13-10-14(18(17)24-20)16-12(13)8-9-15(16)22-19(21)11-6-4-3-5-7-11/h3-9,12-18H,10H2,1-2H3/t12-,13+,14-,15+,16-,17-,18+/m0/s1
InChIKey:WRLJKJITPKWEDX-IPJSLAPYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:326.3863
Molecular Formula:C20H22O4
SMILES:CC1(C)O[C@H]2[C@H]3C[C@@H]([C@H]2O1)[C@@]1(OC(=O)c2ccccc2)C=CC[C@@H]31
InChI:1S/C20H22O4/c1-19(2)22-16-13-11-15(17(16)23-19)20(10-6-9-14(13)20)24-18(21)12-7-4-3-5-8-12/h3-8,10,13-17H,9,11H2,1-2H3/t13-,14-,15-,16-,17+,20+/m0/s1
InChIKey:YPJFWCYWSHANCT-JNPGCMDYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:326.3863
Molecular Formula:C20H22O4
SMILES:CC1(C)O[C@@H]2[C@H]3C[C@@H]([C@@H]2O1)[C@]1(OC(=O)c2ccccc2)C=CC[C@H]31
InChI:1S/C20H22O4/c1-19(2)22-16-13-11-15(17(16)23-19)20(10-6-9-14(13)20)24-18(21)12-7-4-3-5-8-12/h3-8,10,13-17H,9,11H2,1-2H3/t13-,14+,15-,16+,17-,20-/m0/s1
InChIKey:YPJFWCYWSHANCT-YYXZMQKJSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:326.3863
Molecular Formula:C20H22O4
SMILES:CC1(C)O[C@H]2[C@H]3C[C@@H]([C@H]2O1)C1=C[C@@H](C[C@@H]31)OC(=O)c1ccccc1
InChI:1S/C20H22O4/c1-20(2)23-17-15-10-16(18(17)24-20)14-9-12(8-13(14)15)22-19(21)11-6-4-3-5-7-11/h3-8,12,14-18H,9-10H2,1-2H3/t12-,14+,15+,16-,17+,18-/m0/s1
InChIKey:DLBOHLFXBCJSKW-OJQZUBLXSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:326.3863
Molecular Formula:C20H22O4
SMILES:CC1(C)O[C@@H]2[C@H]3C[C@@H]([C@@H]2O1)C1=C[C@H](C[C@H]31)OC(=O)c1ccccc1
InChI:1S/C20H22O4/c1-20(2)23-17-15-10-16(18(17)24-20)14-9-12(8-13(14)15)22-19(21)11-6-4-3-5-7-11/h3-8,12,14-18H,9-10H2,1-2H3/t12-,14+,15-,16+,17+,18-/m1/s1
InChIKey:DLBOHLFXBCJSKW-WMVAYQGLSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:945.358
Molecular Formula:C36H37CuF6N3O12S2
SMILES:FC(F)(F)S(=O)(=O)O[Cu]OS(=O)(=O)C(F)(F)F.COc1ccc(cc1)[C@@H]1COC(CC(CC2=N[C@@H](CO2)c2ccc(OC)cc2)CC2=N[C@@H](CO2)c2ccc(OC)cc2)=N1
InChI:1S/C34H37N3O6.2CHF3O3S.Cu/c1-38-26-10-4-23(5-11-26)29-19-41-32(35-29)16-22(17-33-36-30(20-42-33)24-6-12-27(39-2)13-7-24)18-34-37-31(21-43-34)25-8-14-28(40-3)15-9-25;2*2-1(3,4)8(5,6)7;/h4-15,22,29-31H,16-21H2,1-3H3;2*(H,5,6,7);/q;;;+2/p-2/t29-,30-,31-;;;/m0.../s1
InChIKey:OXEYYQBPFYSLCH-MGYKIHCZSA-L
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Compound Information
Drug synonym:Not Available
Molecular Weight:98.959
Molecular Formula:C2H4Cl2
SMILES:ClCCCl
InChI:1S/C2H4Cl2/c3-1-2-4/h1-2H2
InChIKey:WSLDOOZREJYCGB-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:729.135
Molecular Formula:C31H32CuF6N6O2P
SMILES:[Cu+].CC#N.CC#N.CC#N.CC#N.F[P-](F)(F)(F)(F)F.C1CC1(C1=N[C@@H]2[C@@H](Cc3ccccc23)O1)C1=N[C@@H]2[C@@H](Cc3ccccc23)O1
InChI:1S/C23H20N2O2.4C2H3N.Cu.F6P/c1-3-7-15-13(5-1)11-17-19(15)24-21(26-17)23(9-10-23)22-25-20-16-8-4-2-6-14(16)12-18(20)27-22;4*1-2-3;;1-7(2,3,4,5)6/h1-8,17-20H,9-12H2;4*1H3;;/q;;;;;+1;-1/t17-,18-,19+,20+;;;;;;/m1....../s1
InChIKey:XCQIISNGMKRYTO-SSBJFLAJSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:82.1436
Molecular Formula:C6H10
SMILES:CCCCC#C
InChI:1S/C6H10/c1-3-5-6-4-2/h1H,4-6H2,2H3
InChIKey:CGHIBGNXEGJPQZ-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:202.2491
Molecular Formula:C13H14O2
SMILES:CCCC(OC(=O)c1ccccc1)C#C
InChI:1S/C13H14O2/c1-3-8-12(4-2)15-13(14)11-9-6-5-7-10-11/h2,5-7,9-10,12H,3,8H2,1H3
InChIKey:NTUMMFVEZIAVIM-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:639.097
Molecular Formula:C23H38CuF6N6O2P
SMILES:[Cu+].CC#N.CC#N.CC#N.CC#N.F[P-](F)(F)(F)(F)F.CC(C)[C@H]1COC(=N1)C(C)(C)C1=N[C@H](CO1)C(C)C
InChI:1S/C15H26N2O2.4C2H3N.Cu.F6P/c1-9(2)11-7-18-13(16-11)15(5,6)14-17-12(8-19-14)10(3)4;4*1-2-3;;1-7(2,3,4,5)6/h9-12H,7-8H2,1-6H3;4*1H3;;/q;;;;;+1;-1/t11-,12-;;;;;;/m1....../s1
InChIKey:KAZQQLABGZRCBS-QJBCJRCVSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:707.129
Molecular Formula:C29H34CuF6N6O2P
SMILES:[Cu+].CC#N.CC#N.CC#N.CC#N.F[P-](F)(F)(F)(F)F.CC(C)(C1=N[C@H](CO1)c1ccccc1)C1=N[C@H](CO1)c1ccccc1
InChI:1S/C21H22N2O2.4C2H3N.Cu.F6P/c1-21(2,19-22-17(13-24-19)15-9-5-3-6-10-15)20-23-18(14-25-20)16-11-7-4-8-12-16;4*1-2-3;;1-7(2,3,4,5)6/h3-12,17-18H,13-14H2,1-2H3;4*1H3;;/q;;;;;+1;-1/t17-,18-;;;;;;/m1....../s1
InChIKey:IBHMQTMNYKRADM-NCGJDELYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:158.2396
Molecular Formula:C12H14
SMILES:CCCCC#CC1=CC=CC=C1
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:278.345
Molecular Formula:C19H18O2
SMILES:CCCC(OC(=O)c1ccccc1)C#Cc1ccccc1
InChI:1S/C19H18O2/c1-2-9-18(15-14-16-10-5-3-6-11-16)21-19(20)17-12-7-4-8-13-17/h3-8,10-13,18H,2,9H2,1H3
InChIKey:YMYWORPIJHLIKW-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:108.1809
Molecular Formula:C8H12
SMILES:[H][C@@]12CC[C@@]([H])(C1)C=CC2
InChI:1S/C8H12/c1-2-7-4-5-8(3-1)6-7/h1-2,7-8H,3-6H2/t7-,8+/m0/s1
InChIKey:YEHSTKKZWWSIMD-JGVFFNPUSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:228.2863
Molecular Formula:C15H16O2
SMILES:O=C(O[C@@H]1C=C[C@H]2CC[C@@H]1C2)c1ccccc1
InChI:1S/C15H16O2/c16-15(12-4-2-1-3-5-12)17-14-9-7-11-6-8-13(14)10-11/h1-5,7,9,11,13-14H,6,8,10H2/t11-,13-,14-/m1/s1
InChIKey:KWIPPIFZCSLIBZ-MRVWCRGKSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:228.2863
Molecular Formula:C15H16O2
SMILES:O=C(O[C@H]1C=C[C@H]2CC[C@@H]1C2)c1ccccc1
InChI:1S/C15H16O2/c16-15(12-4-2-1-3-5-12)17-14-9-7-11-6-8-13(14)10-11/h1-5,7,9,11,13-14H,6,8,10H2/t11-,13-,14+/m1/s1
InChIKey:KWIPPIFZCSLIBZ-BNOWGMLFSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:537.947
Molecular Formula:C19H27CuF6N3O2P
SMILES:[Cu+].F[P-](F)(F)(F)(F)F.CC(C)(C)[C@H]1COC(=N1)c1cccc(n1)C1=N[C@H](CO1)C(C)(C)C
InChI:1S/C19H27N3O2.Cu.F6P/c1-18(2,3)14-10-23-16(21-14)12-8-7-9-13(20-12)17-22-15(11-24-17)19(4,5)6;;1-7(2,3,4,5)6/h7-9,14-15H,10-11H2,1-6H3;;/q;+1;-1/t14-,15-;;/m1../s1
InChIKey:GUJDPXIPDULVQQ-FXUMYAARSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:243.301
Molecular Formula:C15H17NO2
SMILES:CC(=O)N([C@H]1CCCC=C1)C(=O)c1ccccc1
InChI:1S/C15H17NO2/c1-12(17)16(14-10-6-3-7-11-14)15(18)13-8-4-2-5-9-13/h2,4-6,8-10,14H,3,7,11H2,1H3/t14-/m1/s1
InChIKey:KJTCYRCVUSYAPN-CQSZACIVSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:243.301
Molecular Formula:C15H17NO2
SMILES:CC(=O)N([C@@H]1CCCC=C1)C(=O)c1ccccc1
InChI:1S/C15H17NO2/c1-12(17)16(14-10-6-3-7-11-14)15(18)13-8-4-2-5-9-13/h2,4-6,8-10,14H,3,7,11H2,1H3/t14-/m0/s1
InChIKey:KJTCYRCVUSYAPN-AWEZNQCLSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:821.234
Molecular Formula:C36H36CuF6N8O2P
SMILES:[Cu+].CC#N.CC#N.CC#N.CC#N.F[P-](F)(F)(F)(F)F.C([C@H]1COC(=N1)c1ccc2ccc(nc2n1)C1=N[C@@H](Cc2ccccc2)CO1)c1ccccc1
InChI:1S/C28H24N4O2.4C2H3N.Cu.F6P/c1-3-7-19(8-4-1)15-22-17-33-27(29-22)24-13-11-21-12-14-25(32-26(21)31-24)28-30-23(18-34-28)16-20-9-5-2-6-10-20;4*1-2-3;;1-7(2,3,4,5)6/h1-14,22-23H,15-18H2;4*1H3;;/q;;;;;+1;-1/t22-,23-;;;;;;/m0....../s1
InChIKey:DWCSBMXARDHRJS-XEGWPCKISA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:829.218
Molecular Formula:C32H36CuF6N12O2P
SMILES:[Cu+].CC#N.CC#N.CC#N.CC#N.F[P-](F)(F)(F)(F)F.Cn1cnc(C[C@H]2COC(=N2)c2ccc3ccc(nc3n2)C2=N[C@@H](Cc3cn(C)cn3)CO2)c1
InChI:1S/C24H24N8O2.4C2H3N.Cu.F6P/c1-31-9-16(25-13-31)7-18-11-33-23(27-18)20-5-3-15-4-6-21(30-22(15)29-20)24-28-19(12-34-24)8-17-10-32(2)14-26-17;4*1-2-3;;1-7(2,3,4,5)6/h3-6,9-10,13-14,18-19H,7-8,11-12H2,1-2H3;4*1H3;;/q;;;;;+1;-1/t18-,19-;;;;;;/m0....../s1
InChIKey:ZGYDIHSHYNXRDD-YNZOJIFYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:Not Available
Molecular Formula:Not Available
SMILES:Not Available
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:Not Available
Molecular Formula:Not Available
SMILES:Not Available
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:74.1216
Molecular Formula:C4H10O
SMILES:CC(C)(C)O
InChI:1S/C4H10O/c1-4(2,3)5/h5H,1-3H3
InChIKey:DKGAVHZHDRPRBM-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:81.1357
Molecular Formula:C6H9
SMILES:[CH]1[CH]CCC[CH]1
InChI:1S/C6H12/c1-2-4-6-5-3-1/h1-6H2
InChIKey:XDTMQSROBMDMFD-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:243.301
Molecular Formula:C15H17NO2
SMILES:C\C(OC(=O)c1ccccc1)=N\[C@@H]1CCCC=C1
InChI:1S/C15H17NO2/c1-12(16-14-10-6-3-7-11-14)18-15(17)13-8-4-2-5-9-13/h2,4-6,8-10,14H,3,7,11H2,1H3/b16-12-/t14-/m0/s1
InChIKey:ITNDMPXMHBFBFM-QXPQOBGOSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:706.177
Molecular Formula:C26H28CuF6N2O6S2
SMILES:FC(F)(F)S(=O)(=O)O[Cu]OS(=O)(=O)C(F)(F)F.CC1(C)[C@@H]2CCc3ccc(nc3[C@H]12)-c1ccc2CC[C@@H]3[C@H](c2n1)C3(C)C
InChI:1S/C24H28N2.2CHF3O3S.Cu/c1-23(2)15-9-5-13-7-11-17(25-21(13)19(15)23)18-12-8-14-6-10-16-20(22(14)26-18)24(16,3)4;2*2-1(3,4)8(5,6)7;/h7-8,11-12,15-16,19-20H,5-6,9-10H2,1-4H3;2*(H,5,6,7);/q;;;+2/p-2/t15-,16-,19-,20-;;;/m1.../s1
InChIKey:YZCANGYQCKWYQH-QAPCCAAJSA-L
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Compound Information
Drug synonym:Not Available
Molecular Weight:732.214
Molecular Formula:C28H30CuF6N2O6S2
SMILES:FC(F)(F)S(=O)(=O)O[Cu]OS(=O)(=O)C(F)(F)F.CC1(C)[C@@H]2C[C@H]1c1nc-3c(CCc4cc5C[C@H]6C[C@@H](c5nc-34)C6(C)C)cc1C2
InChI:1S/C26H30N2.2CHF3O3S.Cu/c1-25(2)17-9-15-7-13-5-6-14-8-16-10-18-12-20(26(18,3)4)22(16)28-24(14)23(13)27-21(15)19(25)11-17;2*2-1(3,4)8(5,6)7;/h7-8,17-20H,5-6,9-12H2,1-4H3;2*(H,5,6,7);/q;;;+2/p-2/t17-,18-,19-,20-;;;/m0.../s1
InChIKey:LRUCEBCBOHQIIJ-FGOMORKPSA-L
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Compound Information
Drug synonym:Not Available
Molecular Weight:826.281
Molecular Formula:C30H36CuF6N2O10S2
SMILES:FC(F)(F)S(=O)(=O)O[Cu]OS(=O)(=O)C(F)(F)F.CCC1(CC)O[C@H]2Cc3c(nc(cc3C)-c3cc(C)c4C[C@@H]5OC(CC)(CC)O[C@@H]5c4n3)[C@H]2O1
InChI:1S/C28H36N2O4.2CHF3O3S.Cu/c1-7-27(8-2)31-21-13-17-15(5)11-19(29-23(17)25(21)33-27)20-12-16(6)18-14-22-26(24(18)30-20)34-28(9-3,10-4)32-22;2*2-1(3,4)8(5,6)7;/h11-12,21-22,25-26H,7-10,13-14H2,1-6H3;2*(H,5,6,7);/q;;;+2/p-2/t21-,22-,25-,26-;;;/m0.../s1
InChIKey:FZPLXZRSFIFKMQ-KDZLGPODSA-L
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Compound Information
Drug synonym:Not Available
Molecular Weight:854.334
Molecular Formula:C32H40CuF6N2O10S2
SMILES:FC(F)(F)S(=O)(=O)O[Cu]OS(=O)(=O)C(F)(F)F.CC(C)(C)[C@@]1(C)O[C@H]2CCc3ccc(nc3[C@H]2O1)-c1ccc2CC[C@@H]3O[C@@](C)(O[C@@H]3c2n1)C(C)(C)C
InChI:1S/C30H40N2O4.2CHF3O3S.Cu/c1-27(2,3)29(7)33-21-15-11-17-9-13-19(31-23(17)25(21)35-29)20-14-10-18-12-16-22-26(24(18)32-20)36-30(8,34-22)28(4,5)6;2*2-1(3,4)8(5,6)7;/h9-10,13-14,21-22,25-26H,11-12,15-16H2,1-8H3;2*(H,5,6,7);/q;;;+2/p-2/t21-,22-,25-,26-,29-,30-;;;/m0.../s1
InChIKey:GLASMQJHAZWNRR-XWYWEEBRSA-L
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Compound Information
Drug synonym:Not Available
Molecular Weight:460.6508
Molecular Formula:C30H40N2O2
SMILES:CC1(C)[C@@H]2CC[C@]1(C)[C@](O)(C2)c1cccc(n1)-c1cccc(n1)[C@@]1(O)C[C@H]2CC[C@@]1(C)C2(C)C
InChI:1S/C30H40N2O2/c1-25(2)19-13-15-27(25,5)29(33,17-19)23-11-7-9-21(31-23)22-10-8-12-24(32-22)30(34)18-20-14-16-28(30,6)26(20,3)4/h7-12,19-20,33-34H,13-18H2,1-6H3/t19-,20-,27+,28+,29+,30+/m1/s1
InChIKey:YAPXKTJLEZCTON-MUVIMXQCSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:673.266
Molecular Formula:C31H40CuF3N2O5S
SMILES:FC(F)(F)S(=O)(=O)O[Cu].CC1(C)[C@@H]2CC[C@]1(C)[C@](O)(C2)c1cccc(n1)-c1cccc(n1)[C@@]1(O)C[C@H]2CC[C@@]1(C)C2(C)C
InChI:1S/C30H40N2O2.CHF3O3S.Cu/c1-25(2)19-13-15-27(25,5)29(33,17-19)23-11-7-9-21(31-23)22-10-8-12-24(32-22)30(34)18-20-14-16-28(30,6)26(20,3)4;2-1(3,4)8(5,6)7;/h7-12,19-20,33-34H,13-18H2,1-6H3;(H,5,6,7);/q;;+1/p-1/t19-,20-,27+,28+,29+,30+;;/m1../s1
InChIKey:YYDALUFHZSVSBO-SCWMBWQASA-M
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Compound Information
Drug synonym:Not Available
Molecular Weight:96.1271
Molecular Formula:C6H8O
SMILES:C1C=CCC2OC12
InChI:1S/C6H8O/c1-2-4-6-5(3-1)7-6/h1-2,5-6H,3-4H2
InChIKey:QLQSJLSVPZCPPZ-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:216.2326
Molecular Formula:C13H12O3
SMILES:O=C(O[C@H]1C=CC[C@@H]2O[C@H]12)c1ccccc1
InChI:1S/C13H12O3/c14-13(9-5-2-1-3-6-9)16-11-8-4-7-10-12(11)15-10/h1-6,8,10-12H,7H2/t10-,11-,12-/m0/s1
InChIKey:PAHKEPQBPOLRRW-SRVKXCTJSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:216.2326
Molecular Formula:C13H12O3
SMILES:O=C(O[C@@H]1C=CC[C@H]2O[C@@H]12)c1ccccc1
InChI:1S/C13H12O3/c14-13(9-5-2-1-3-6-9)16-11-8-4-7-10-12(11)15-10/h1-6,8,10-12H,7H2/t10-,11-,12-/m1/s1
InChIKey:PAHKEPQBPOLRRW-IJLUTSLNSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:216.2326
Molecular Formula:C13H12O3
SMILES:O=C(O[C@H]1C=CC[C@H]2O[C@@H]12)c1ccccc1
InChI:1S/C13H12O3/c14-13(9-5-2-1-3-6-9)16-11-8-4-7-10-12(11)15-10/h1-6,8,10-12H,7H2/t10-,11+,12-/m1/s1
InChIKey:PAHKEPQBPOLRRW-GRYCIOLGSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:372.718
Molecular Formula:C8H12CuF6N4P
SMILES:[Cu+].CC#N.CC#N.CC#N.CC#N.F[P-](F)(F)(F)(F)F
InChI:1S/4C2H3N.Cu.F6P/c4*1-2-3;;1-7(2,3,4,5)6/h4*1H3;;/q;;;;+1;-1
InChIKey:GNQXUMGHBSAQBV-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:254.37
Molecular Formula:C17H22N2
SMILES:C[C@H](\N=C(/C)c1ccc2ccccc2n1)C(C)(C)C
InChI:1S/C17H22N2/c1-12(18-13(2)17(3,4)5)15-11-10-14-8-6-7-9-16(14)19-15/h6-11,13H,1-5H3/b18-12+/t13-/m0/s1
InChIKey:HHCLIIIYKZRJST-HTMJNSLASA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:627.037
Molecular Formula:C19H19CuF6N3O6S2
SMILES:FC(F)(F)S(=O)(=O)O[Cu]OS(=O)(=O)C(F)(F)F.CC1(C)[C@@H]2C[C@H]1c1nc(Nc3ccccn3)ccc1C2
InChI:1S/C17H19N3.2CHF3O3S.Cu/c1-17(2)12-9-11-6-7-15(20-16(11)13(17)10-12)19-14-5-3-4-8-18-14;2*2-1(3,4)8(5,6)7;/h3-8,12-13H,9-10H2,1-2H3,(H,18,19,20);2*(H,5,6,7);/q;;;+2/p-2/t12-,13-;;;/m0.../s1
InChIKey:LARHRJAUFZZKNY-SQWZUNHGSA-L
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Compound Information
Drug synonym:Not Available
Molecular Weight:486.6035
Molecular Formula:C33H30N2O2
SMILES:CC(C)(C1=N[C@@H]([C@H](O1)C1=CC=CC=C1)C1=CC=CC=C1)C1=N[C@@H]([C@H](O1)C1=CC=CC=C1)C1=CC=CC=C1
InChI:1S/C33H30N2O2/c1-33(2,31-34-27(23-15-7-3-8-16-23)29(36-31)25-19-11-5-12-20-25)32-35-28(24-17-9-4-10-18-24)30(37-32)26-21-13-6-14-22-26/h3-22,27-30H,1-2H3/t27-,28-,29-,30-/m1/s1
InChIKey:ZWWGNCSTEMMQOQ-SKKKGAJSSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:486.6035
Molecular Formula:C33H30N2O2
SMILES:CC(C)(C1=N[C@@H]([C@@H](O1)C1=CC=CC=C1)C1=CC=CC=C1)C1=N[C@@H]([C@@H](O1)C1=CC=CC=C1)C1=CC=CC=C1
InChI:1S/C33H30N2O2/c1-33(2,31-34-27(23-15-7-3-8-16-23)29(36-31)25-19-11-5-12-20-25)32-35-28(24-17-9-4-10-18-24)30(37-32)26-21-13-6-14-22-26/h3-22,27-30H,1-2H3/t27-,28-,29+,30+/m1/s1
InChIKey:ZWWGNCSTEMMQOQ-XAZDILKDSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:374.5137
Molecular Formula:C23H34O4
SMILES:CC(=O)O[C@H]1CCC2C3CC=C4C[C@H](CC[C@]4(C)C3CC[C@]12C)OC(C)=O
InChI:1S/C23H34O4/c1-14(24)26-17-9-11-22(3)16(13-17)5-6-18-19-7-8-21(27-15(2)25)23(19,4)12-10-20(18)22/h5,17-21H,6-13H2,1-4H3/t17-,18?,19?,20?,21-,22-,23-/m0/s1
InChIKey:QXKRUGDXPWHXHL-TUZCCZGHSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:494.6191
Molecular Formula:C30H38O6
SMILES:CC(=O)O[C@H]1CCC2C3[C@H](OC(=O)c4ccccc4)C=C4C[C@H](CC[C@]4(C)C3CC[C@]12C)OC(C)=O
InChI:1S/C30H38O6/c1-18(31)34-22-12-14-29(3)21(16-22)17-25(36-28(33)20-8-6-5-7-9-20)27-23-10-11-26(35-19(2)32)30(23,4)15-13-24(27)29/h5-9,17,22-27H,10-16H2,1-4H3/t22-,23?,24?,25+,26-,27?,29-,30-/m0/s1
InChIKey:XZIJYJWVSVSFJS-XQXPGICWSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:223.354
Molecular Formula:Br2Cu
SMILES:Br[Cu]Br
InChI:1S/2BrH.Cu/h2*1H;/q;;+2/p-2
InChIKey:QTMDXZNDVAMKGV-UHFFFAOYSA-L
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Compound Information
Drug synonym:methylene chloride, methylene dichloride
Molecular Weight:84.933
Molecular Formula:CH2Cl2
SMILES:ClCCl
InChI:1S/CH2Cl2/c2-1-3/h1H2
InChIKey:YMWUJEATGCHHMB-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:538.6781
Molecular Formula:C37H34N2O2
SMILES:C([C@H]1COC(=N1)c1cccc2CCC3(CCc4cccc(C5=N[C@@H](Cc6ccccc6)CO5)c34)c12)c1ccccc1
InChI:1S/C37H34N2O2/c1-3-9-25(10-4-1)21-29-23-40-35(38-29)31-15-7-13-27-17-19-37(33(27)31)20-18-28-14-8-16-32(34(28)37)36-39-30(24-41-36)22-26-11-5-2-6-12-26/h1-16,29-30H,17-24H2/t29-,30-,37?/m0/s1
InChIKey:WEDVZYDCWKSPHM-KLCUDZNTSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:904.465
Molecular Formula:C32H30CuF6N4O6S5
SMILES:FC(F)(F)S(=O)(=O)O[Cu]OS(=O)(=O)C(F)(F)F.C(N(CC1=N[C@@H](CS1)c1ccccc1)CC1=N[C@@H](CS1)c1ccccc1)C1=N[C@@H](CS1)c1ccccc1
InChI:1S/C30H30N4S3.2CHF3O3S.Cu/c1-4-10-22(11-5-1)25-19-35-28(31-25)16-34(17-29-32-26(20-36-29)23-12-6-2-7-13-23)18-30-33-27(21-37-30)24-14-8-3-9-15-24;2*2-1(3,4)8(5,6)7;/h1-15,25-27H,16-21H2;2*(H,5,6,7);/q;;;+2/p-2/t25-,26-,27-;;;/m0.../s1
InChIKey:WKNCBHFMIWEYJW-ZKBHHQODSA-L
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Compound Information
Drug synonym:Not Available
Molecular Weight:942.446
Molecular Formula:C34H48CuF6N6O10S2
SMILES:FC(F)(F)S(=O)(=O)O[Cu]OS(=O)(=O)C(F)(F)F.CC(C)[C@H]1COC(=N1)N(Cc1ccc(CN(C2=N[C@H](CO2)C(C)C)C2=N[C@H](CO2)C(C)C)cc1)C1=N[C@H](CO1)C(C)C
InChI:1S/C32H48N6O4.2CHF3O3S.Cu/c1-19(2)25-15-39-29(33-25)37(30-34-26(16-40-30)20(3)4)13-23-9-11-24(12-10-23)14-38(31-35-27(17-41-31)21(5)6)32-36-28(18-42-32)22(7)8;2*2-1(3,4)8(5,6)7;/h9-12,19-22,25-28H,13-18H2,1-8H3;2*(H,5,6,7);/q;;;+2/p-2/t25-,26-,27-,28-;;;/m1.../s1
InChIKey:DRJNVMZAWUVBEP-MVLUVHAUSA-L
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Compound Information
Drug synonym:Not Available
Molecular Weight:198.3019
Molecular Formula:C12H22O2
SMILES:CCOC(=O)CC(C)(C)\C=C\C(C)C
InChI:1S/C12H22O2/c1-6-14-11(13)9-12(4,5)8-7-10(2)3/h7-8,10H,6,9H2,1-5H3/b8-7+
InChIKey:GLXBMQSZFJTXBC-BQYQJAHWSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:318.4073
Molecular Formula:C19H26O4
SMILES:CCOC(=O)CC(C)(C)C(OC(=O)c1ccccc1)C=C(C)C
InChI:1S/C19H26O4/c1-6-22-17(20)13-19(4,5)16(12-14(2)3)23-18(21)15-10-8-7-9-11-15/h7-12,16H,6,13H2,1-5H3
InChIKey:DRIJUOIAKIHCJZ-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:168.2328
Molecular Formula:C10H16O2
SMILES:CC(C)=C[C@@H]1[C@@H](C(O)=O)C1(C)C
InChI:1S/C10H16O2/c1-6(2)5-7-8(9(11)12)10(7,3)4/h5,7-8H,1-4H3,(H,11,12)/t7-,8+/m1/s1
InChIKey:XLOPRKKSAJMMEW-SFYZADRCSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:318.4073
Molecular Formula:C19H26O4
SMILES:CCOC(=O)CC(C)(C)\C=C\C(C)(C)OC(=O)c1ccccc1
InChI:1S/C19H26O4/c1-6-22-16(20)14-18(2,3)12-13-19(4,5)23-17(21)15-10-8-7-9-11-15/h7-13H,6,14H2,1-5H3/b13-12+
InChIKey:PKCQWLDTJMXRMN-OUKQBFOZSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:Not Available
Molecular Formula:Not Available
SMILES:Not Available
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:Not Available
Molecular Formula:Not Available
SMILES:Not Available
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:112.557
Molecular Formula:C6H5Cl
SMILES:ClC1=CC=CC=C1
InChI:1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H
InChIKey:MVPPADPHJFYWMZ-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:39.9971
Molecular Formula:HNaO
SMILES:[Na+].[O-][H]
InChI:1S/Na.H2O/h;1H2/q+1;/p-1
InChIKey:HEMHJVSKTPXQMS-UHFFFAOYSA-M
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Compound Information
Drug synonym:Not Available
Molecular Weight:32.0419
Molecular Formula:CH4O
SMILES:CO
InChI:1S/CH4O/c1-2/h2H,1H3
InChIKey:OKKJLVBELUTLKV-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:72.1057
Molecular Formula:C4H8O
SMILES:C1CCOC1
InChI:1S/C4H8O/c1-2-4-5-3-1/h1-4H2
InChIKey:WYURNTSHIVDZCO-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:264.2738
Molecular Formula:C14H16O5
SMILES:COC(=O)CCC[C@H](OC(=O)c1ccccc1)C=O
InChI:1S/C14H16O5/c1-18-13(16)9-5-8-12(10-15)19-14(17)11-6-3-2-4-7-11/h2-4,6-7,10,12H,5,8-9H2,1H3/t12-/m0/s1
InChIKey:KTLZBZAZFHLSIC-LBPRGKRZSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:84.0066
Molecular Formula:CHNaO3
SMILES:[Na+].OC([O-])=O
InChI:1S/CH2O3.Na/c2-1(3)4;/h(H2,2,3,4);/q;+1/p-1
InChIKey:UIIMBOGNXHQVGW-UHFFFAOYSA-M
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Compound Information
Drug synonym:Not Available
Molecular Weight:102.0886
Molecular Formula:C4H6O3
SMILES:CC(=O)OC(C)=O
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:79.0999
Molecular Formula:C5H5N
SMILES:C1=CC=NC=C1
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:336.4657
Molecular Formula:C20H32O4
SMILES:CCCCC\C=C/C[C@@H](O)\C=C\C=C\C=C/[C@@H](O)CCCC(O)=O
InChI:1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1
InChIKey:VNYSSYRCGWBHLG-AMOLWHMGSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:185.565
Molecular Formula:C7H4ClNO3
SMILES:[O-][N+](=O)C1=CC=C(C=C1)C(Cl)=O
InChI:1S/C7H4ClNO3/c8-7(10)5-1-3-6(4-2-5)9(11)12/h1-4H
InChIKey:SKDHHIUENRGTHK-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:261.2301
Molecular Formula:C13H11NO5
SMILES:[O-][N+](=O)c1ccc(cc1)C(=O)O[C@H]1C=CC[C@@H]2O[C@H]12
InChI:1S/C13H11NO5/c15-13(8-4-6-9(7-5-8)14(16)17)19-11-3-1-2-10-12(11)18-10/h1,3-7,10-12H,2H2/t10-,11-,12-/m0/s1
InChIKey:FTYXFHAEEVDLTN-SRVKXCTJSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:54.0237
Molecular Formula:CH3NaO
SMILES:[Na+].C[O-]
InChI:1S/CH3O.Na/c1-2;/h1H3;/q-1;+1
InChIKey:WQDUMFSSJAZKTM-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:Not Available
Molecular Formula:Not Available
SMILES:Not Available
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:142.1971
Molecular Formula:C11H10
SMILES:[H][C@]12C[C@]([H])(C=C1)C1=C2C=CC=C1
InChI:1S/C11H10/c1-2-4-11-9-6-5-8(7-9)10(11)3-1/h1-6,8-9H,7H2/t8-,9+
InChIKey:IEGYXSAHRKJELM-DTORHVGOSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:214.3028
Molecular Formula:C15H18O
SMILES:CC(C)(C)OC1[C@@H]2C=C[C@H]1c1ccccc21
InChI:1S/C15H18O/c1-15(2,3)16-14-12-8-9-13(14)11-7-5-4-6-10(11)12/h4-9,12-14H,1-3H3/t12-,13+,14?
InChIKey:CXHOQFRACNYCIV-PBWFPOADSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:158.1965
Molecular Formula:C11H10O
SMILES:OC1[C@@H]2C=C[C@H]1c1ccccc21
InChI:1S/C11H10O/c12-11-9-5-6-10(11)8-4-2-1-3-7(8)9/h1-6,9-12H/t9-,10+,11?
InChIKey:QKVDCXPAIYICFT-ZACCUICWSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:98.078
Molecular Formula:H2O4S
SMILES:OS(O)(=O)=O
InChI:1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)
InChIKey:QAOWNCQODCNURD-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:Not Available
Molecular Formula:Not Available
SMILES:Not Available
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:Not Available
Molecular Formula:Not Available
SMILES:Not Available
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:325.084
Molecular Formula:C4H6BrCu2O4
SMILES:[Cu]Br.CC(=O)O[Cu]OC(C)=O
InChI:1S/2C2H4O2.BrH.2Cu/c2*1-2(3)4;;;/h2*1H3,(H,3,4);1H;;/q;;;+1;+2/p-3
InChIKey:YCBDFPZMZNMUTD-UHFFFAOYSA-K
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Compound Information
Drug synonym:Not Available
Molecular Weight:Not Available
Molecular Formula:Not Available
SMILES:Not Available
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:Not Available
Molecular Formula:Not Available
SMILES:Not Available
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:195.3012
Molecular Formula:C12H21NO
SMILES:CC1(C)COC(=N1)C1(C)CCCCC1
InChI:1S/C12H21NO/c1-11(2)9-14-10(13-11)12(3)7-5-4-6-8-12/h4-9H2,1-3H3
InChIKey:PVHBKRLLXICSCY-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:267.407
Molecular Formula:C16H29NO2
SMILES:CC(C)(C)OCC1(CCCCC1)C1=NC(C)(C)CO1
InChI:1S/C16H29NO2/c1-14(2,3)19-12-16(9-7-6-8-10-16)13-17-15(4,5)11-18-13/h6-12H2,1-5H3
InChIKey:VHVBOKOPRONTAU-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:224.51
Molecular Formula:C4H6O4Pd
SMILES:[Pd++].CC([O-])=O.CC([O-])=O
InChI:1S/2C2H4O2.Pd/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2
InChIKey:YJVFFLUZDVXJQI-UHFFFAOYSA-L
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Compound Information
Drug synonym:Not Available
Molecular Weight:253.3373
Molecular Formula:C14H23NO3
SMILES:CC(=O)OCC1(CCCCC1)C1=NC(C)(C)CO1
InChI:1S/C14H23NO3/c1-11(16)17-10-14(7-5-4-6-8-14)12-15-13(2,3)9-18-12/h4-10H2,1-3H3
InChIKey:DQSOGSJGANEJCA-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:132.1577
Molecular Formula:C6H12O3
SMILES:CC(=O)OOC(C)(C)C
InChI:1S/C6H12O3/c1-5(7)8-9-6(2,3)4/h1-4H3
InChIKey:SWAXTRYEYUTSAP-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:130.1418
Molecular Formula:C6H10O3
SMILES:CCC(=O)OC(=O)CC
InChI:1S/C6H10O3/c1-3-5(7)9-6(8)4-2/h3-4H2,1-2H3
InChIKey:WYVAMUWZEOHJOQ-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:267.3639
Molecular Formula:C15H25NO3
SMILES:CCC(=O)OCC1(CCCCC1)C1=NC(C)(C)CO1
InChI:1S/C15H25NO3/c1-4-12(17)18-11-15(8-6-5-7-9-15)13-16-14(2,3)10-19-13/h4-11H2,1-3H3
InChIKey:KTISRJGLGYGCER-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:118.1757
Molecular Formula:C9H10
SMILES:C1CC2=C(C1)C=CC=C2
InChI:1S/C9H10/c1-2-5-9-7-3-6-8(9)4-1/h1-2,4-5H,3,6-7H2
InChIKey:PQNFLJBBNBOBRQ-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:157.19
Molecular Formula:C6H7NO2S
SMILES:NS(=O)(=O)C1=CC=CC=C1
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:273.35
Molecular Formula:C15H15NO2S
SMILES:O=S(=O)(NC1CCc2ccccc12)c1ccccc1
InChI:1S/C15H15NO2S/c17-19(18,13-7-2-1-3-8-13)16-15-11-10-12-6-4-5-9-14(12)15/h1-9,15-16H,10-11H2
InChIKey:GMTRSCQWVMLMPJ-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:180.2053
Molecular Formula:C12H8N2
SMILES:C1=CC2=CC=C3C=CC=NC3=C2N=C1
InChI:1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H
InChIKey:DGEZNRSVGBDHLK-UHFFFAOYSA-N
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