Standard Article

3,5-Di-tert-butyl-1,2-benzoquinone

  1. Vaclav Horak1,
  2. Youco Mermersky1,
  3. Vijay Nair2,3,
  4. Ani Deepthi2,3

Published Online: 16 SEP 2013

DOI: 10.1002/047084289X.rd057.pub2

e-EROS Encyclopedia of Reagents for Organic Synthesis

e-EROS Encyclopedia of Reagents for Organic Synthesis

How to Cite

Horak, V., Mermersky, Y., Nair, V. and Deepthi, A. 2013. 3,5-Di-tert-butyl-1,2-benzoquinone. e-EROS Encyclopedia of Reagents for Organic Synthesis. .

Author Information

  1. 1

    Georgetown University, Washington, DC, USA

  2. 2

    National Institute for Interdisciplinary Science and Technology (CSIR), Thiruvananthapuram, India

  3. 3

    University of Kerala, Thiruvananthapuram, India

Publication History

  1. Published Online: 16 SEP 2013

Featured Compounds

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  1. 1 - 100
Compound Information
Drug synonym:Not Available
Molecular Weight:220.3074
Molecular Formula:C14H20O2
SMILES:CC(C)(C)C1=CC(=O)C(=O)C(=C1)C(C)(C)C
InChI:1S/C14H20O2/c1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9/h7-8H,1-6H3
InChIKey:NOUZOVBGCDDMSX-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:61.0831
Molecular Formula:C2H7NO
SMILES:NCCO
InChI:1S/C2H7NO/c3-1-2-4/h4H,1-3H2
InChIKey:HZAXFHJVJLSVMW-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:261.3593
Molecular Formula:C16H23NO2
SMILES:CC(C)(C)C1=CC2=C(OC(CO)=N2)C(=C1)C(C)(C)C
InChI:1S/C16H23NO2/c1-15(2,3)10-7-11(16(4,5)6)14-12(8-10)17-13(9-18)19-14/h7-8,18H,9H2,1-6H3
InChIKey:KLDYWWYTCUAAED-UHFFFAOYSA-N
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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:121.1796
Molecular Formula:C8H11N
SMILES:NCCC1=CC=CC=C1
InChI:1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2
InChIKey:BHHGXPLMPWCGHP-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:321.4559
Molecular Formula:C22H27NO
SMILES:CC(C)(C)C1=CC2=C(OC(CC3=CC=CC=C3)=N2)C(=C1)C(C)(C)C
InChI:1S/C22H27NO/c1-21(2,3)16-13-17(22(4,5)6)20-18(14-16)23-19(24-20)12-15-10-8-7-9-11-15/h7-11,13-14H,12H2,1-6H3
InChIKey:TXXIPWRVVZNPHD-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:99.1741
Molecular Formula:C6H13N
SMILES:NC1CCCCC1
InChI:1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2
InChIKey:PAFZNILMFXTMIY-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:221.3385
Molecular Formula:C14H23NO
SMILES:CC(C)(C)C1=CC(N)=C(O)C(=C1)C(C)(C)C
InChI:1S/C14H23NO/c1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9/h7-8,16H,15H2,1-6H3
InChIKey:IVVMNEWWVJXCLX-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:98.143
Molecular Formula:C6H10O
SMILES:O=C1CCCCC1
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:421.6148
Molecular Formula:C28H39NO2
SMILES:CC(C)(C)C1=CC2=C(OC3=C(C=C(C(=O)C3=N2)C(C)(C)C)C(C)(C)C)C(=C1)C(C)(C)C
InChI:1S/C28H39NO2/c1-25(2,3)16-13-18(27(7,8)9)23-20(14-16)29-21-22(30)17(26(4,5)6)15-19(24(21)31-23)28(10,11)12/h13-15H,1-12H3
InChIKey:OGSCXTIYBPFZTR-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:133.1903
Molecular Formula:C9H11N
SMILES:NC1(CC1)C1=CC=CC=C1
InChI:1S/C9H11N/c10-9(6-7-9)8-4-2-1-3-5-8/h1-5H,6-7,10H2
InChIKey:OYRBDGKUVUVWRI-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:335.4825
Molecular Formula:C23H29NO
SMILES:CC(C)(C)C1=CC2=C(OCCC(=N2)C2=CC=CC=C2)C(=C1)C(C)(C)C
InChI:1S/C23H29NO/c1-22(2,3)17-14-18(23(4,5)6)21-20(15-17)24-19(12-13-25-21)16-10-8-7-9-11-16/h7-11,14-15H,12-13H2,1-6H3
InChIKey:NBEXHARWQJTECP-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:335.4825
Molecular Formula:C23H29NO
SMILES:CC(C)(C)C1=CC2(CCC(=N2)C2=CC=CC=C2)C(=O)C(=C1)C(C)(C)C
InChI:1S/C23H29NO/c1-21(2,3)17-14-18(22(4,5)6)20(25)23(15-17)13-12-19(24-23)16-10-8-7-9-11-16/h7-11,14-15H,12-13H2,1-6H3
InChIKey:ACGFNIHNOUIKLE-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:227.323
Molecular Formula:C11H17NO2S
SMILES:CSC1=CC=C(C=C1)C(O)C(N)CCO
InChI:1S/C11H17NO2S/c1-15-9-4-2-8(3-5-9)11(14)10(12)6-7-13/h2-5,10-11,13-14H,6-7,12H2,1H3
InChIKey:BPJSOEZUCFZROW-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:152.214
Molecular Formula:C8H8OS
SMILES:CSC1=CC=C(C=O)C=C1
InChI:1S/C8H8OS/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3
InChIKey:QRVYABWJVXXOTN-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:46.0684
Molecular Formula:C2H6O
SMILES:CCO
InChI:1S/C2H6O/c1-2-3/h3H,2H2,1H3
InChIKey:LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:181.2316
Molecular Formula:C10H15NO2
SMILES:NC(CCO)C(O)C1=CC=CC=C1
InChI:1S/C10H15NO2/c11-9(6-7-12)10(13)8-4-2-1-3-5-8/h1-5,9-10,12-13H,6-7,11H2
InChIKey:XIBKRBZBFLHCOW-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:106.1219
Molecular Formula:C7H6O
SMILES:[H]C(=O)C1=CC=CC=C1
InChI:1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H
InChIKey:HUMNYLRZRPPJDN-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:204.2252
Molecular Formula:C11H12N2O2
SMILES:NC(CC1=CNC2=C1C=CC=C2)C(O)=O
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:131.1745
Molecular Formula:C9H9N
SMILES:CC1=CNC2=C1C=CC=C2
InChI:1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3
InChIKey:ZFRKQXVRDFCRJG-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:45.0837
Molecular Formula:C2H7N
SMILES:CNC
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:249.3917
Molecular Formula:C16H27NO
SMILES:CN(C)c1cc(cc(c1O)C(C)(C)C)C(C)(C)C
InChI:1S/C16H27NO/c1-15(2,3)11-9-12(16(4,5)6)14(18)13(10-11)17(7)8/h9-10,18H,1-8H3
InChIKey:XZFBFWBVNSIGLQ-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:73.1368
Molecular Formula:C4H11N
SMILES:CCNCC
InChI:1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3
InChIKey:HPNMFZURTQLUMO-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:277.4448
Molecular Formula:C18H31NO
SMILES:CCN(CC)c1cc(cc(c1O)C(C)(C)C)C(C)(C)C
InChI:1S/C18H31NO/c1-9-19(10-2)15-12-13(17(3,4)5)11-14(16(15)20)18(6,7)8/h11-12,20H,9-10H2,1-8H3
InChIKey:NHAMIIMXMWRAFJ-UHFFFAOYSA-N
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Compound Information
Drug synonym:cypentil
Molecular Weight:85.1475
Molecular Formula:C5H11N
SMILES:C1CCNCC1
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:289.4555
Molecular Formula:C19H31NO
SMILES:CC(C)(C)c1cc(N2CCCCC2)c(O)c(c1)C(C)(C)C
InChI:1S/C19H31NO/c1-18(2,3)14-12-15(19(4,5)6)17(21)16(13-14)20-10-8-7-9-11-20/h12-13,21H,7-11H2,1-6H3
InChIKey:FHMDTLUHRKJASB-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:87.1204
Molecular Formula:C4H9NO
SMILES:C1COCCN1
InChI:1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2
InChIKey:YNAVUWVOSKDBBP-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:291.4284
Molecular Formula:C18H29NO2
SMILES:CC(C)(C)c1cc(N2CCOCC2)c(O)c(c1)C(C)(C)C
InChI:1S/C18H29NO2/c1-17(2,3)13-11-14(18(4,5)6)16(20)15(12-13)19-7-9-21-10-8-19/h11-12,20H,7-10H2,1-6H3
InChIKey:FTSKCEBKLSQHBJ-UHFFFAOYSA-N
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Compound Information
Drug synonym:1‐phenylpiperazine
Molecular Weight:162.2316
Molecular Formula:C10H14N2
SMILES:C1CN(CCN1)C1=CC=CC=C1
InChI:1S/C10H14N2/c1-2-4-10(5-3-1)12-8-6-11-7-9-12/h1-5,11H,6-9H2
InChIKey:YZTJYBJCZXZGCT-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:366.5396
Molecular Formula:C24H34N2O
SMILES:CC(C)(C)c1cc(N2CCN(CC2)c2ccccc2)c(O)c(c1)C(C)(C)C
InChI:1S/C24H34N2O/c1-23(2,3)18-16-20(24(4,5)6)22(27)21(17-18)26-14-12-25(13-15-26)19-10-8-7-9-11-19/h7-11,16-17,27H,12-15H2,1-6H3
InChIKey:JLMFDLRAWNGBOC-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:252.3541
Molecular Formula:C17H20N2
SMILES:C1CN(CCN1)C(C1=CC=CC=C1)C1=CC=CC=C1
InChI:1S/C17H20N2/c1-3-7-15(8-4-1)17(16-9-5-2-6-10-16)19-13-11-18-12-14-19/h1-10,17-18H,11-14H2
InChIKey:NWVNXDKZIQLBNM-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:456.6621
Molecular Formula:C31H40N2O
SMILES:CC(C)(C)c1cc(N2CCN(CC2)C(c2ccccc2)c2ccccc2)c(O)c(c1)C(C)(C)C
InChI:1S/C31H40N2O/c1-30(2,3)25-21-26(31(4,5)6)29(34)27(22-25)32-17-19-33(20-18-32)28(23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-16,21-22,28,34H,17-20H2,1-6H3
InChIKey:WNIBKIHXARTUBK-UHFFFAOYSA-N
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Compound Information
Drug synonym:diethylenediamine, hexahydropyrazine, piperazine
Molecular Weight:86.1356
Molecular Formula:C4H10N2
SMILES:C1CNCCN1
InChI:1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2
InChIKey:GLUUGHFHXGJENI-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:494.7516
Molecular Formula:C32H50N2O2
SMILES:CC(C)(C)c1cc(N2CCN(CC2)c2cc(cc(c2O)C(C)(C)C)C(C)(C)C)c(O)c(c1)C(C)(C)C
InChI:1S/C32H50N2O2/c1-29(2,3)21-17-23(31(7,8)9)27(35)25(19-21)33-13-15-34(16-14-33)26-20-22(30(4,5)6)18-24(28(26)36)32(10,11)12/h17-20,35-36H,13-16H2,1-12H3
InChIKey:HVAMYFKNXSVBCK-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:230.3038
Molecular Formula:C18H14
SMILES:C1=CC(C=C1)=C(C1=CC=CC=C1)C1=CC=CC=C1
InChI:1S/C18H14/c1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16/h1-14H
InChIKey:BULLHRADHZGONG-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:450.6112
Molecular Formula:C32H34O2
SMILES:CC(C)(C)C1=C[C@@]2(C3C=CC(C3[C@H]1C(=O)C2=O)=C(c1ccccc1)c1ccccc1)C(C)(C)C
InChI:1S/C32H34O2/c1-30(2,3)24-19-32(31(4,5)6)23-18-17-22(26(23)27(24)28(33)29(32)34)25(20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-19,23,26-27H,1-6H3/t23?,26?,27-,32-/m0/s1
InChIKey:SAQYQWZVFVEUEV-BHWQQCGTSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:92.1384
Molecular Formula:C7H8
SMILES:CC1=CC=CC=C1
InChI:1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3
InChIKey:YXFVVABEGXRONW-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:104.1491
Molecular Formula:C8H8
SMILES:C=CC1=CC=CC=C1
InChI:1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2
InChIKey:PPBRXRYQALVLMV-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:324.4565
Molecular Formula:C22H28O2
SMILES:CC(C)(C)C1=C[C@@]2(CC([C@H]1C(=O)C2=O)c1ccccc1)C(C)(C)C
InChI:1S/C22H28O2/c1-20(2,3)16-13-22(21(4,5)6)12-15(14-10-8-7-9-11-14)17(16)18(23)19(22)24/h7-11,13,15,17H,12H2,1-6H3/t15?,17-,22-/m1/s1
InChIKey:GSDLQLMAFMZTST-DVUUYJHRSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:268.3502
Molecular Formula:C18H20O2
SMILES:CC(C)(C)c1cc2CC(Oc2c(O)c1)c1ccccc1
InChI:1S/C18H20O2/c1-18(2,3)14-9-13-10-16(12-7-5-4-6-8-12)20-17(13)15(19)11-14/h4-9,11,16,19H,10H2,1-3H3
InChIKey:AVLHPXMYTYNPLL-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:141.928
Molecular Formula:C4H10BF3O
SMILES:FB(F)F.CCOCC
InChI:1S/C4H10O.BF3/c1-3-5-4-2;2-1(3)4/h3-4H2,1-2H3;
InChIKey:KZMGYPLQYOPHEL-UHFFFAOYSA-N
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Compound Information
Drug synonym:trichloromethane
Molecular Weight:119.378
Molecular Formula:CHCl3
SMILES:ClC(Cl)Cl
InChI:1S/CHCl3/c2-1(3)4/h1H
InChIKey:HEDRZPFGACZZDS-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:102.1332
Molecular Formula:C8H6
SMILES:C#CC1=CC=CC=C1
InChI:1S/C8H6/c1-2-8-6-4-3-5-7-8/h1,3-7H
InChIKey:UEXCJVNBTNXOEH-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:322.4406
Molecular Formula:C22H26O2
SMILES:CC(C)(C)C1=C[C@@]2(C=C([C@H]1C(=O)C2=O)c1ccccc1)C(C)(C)C
InChI:1S/C22H26O2/c1-20(2,3)16-13-22(21(4,5)6)12-15(14-10-8-7-9-11-14)17(16)18(23)19(22)24/h7-13,17H,1-6H3/t17-,22-/m1/s1
InChIKey:MPWGUENBCPZSCI-VGOFRKELSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:322.4406
Molecular Formula:C22H26O2
SMILES:CC(C)(C)C1=C[C@]2(C(=O)C(=O)[C@@H]1C=C2c1ccccc1)C(C)(C)C
InChI:1S/C22H26O2/c1-20(2,3)17-13-22(21(4,5)6)16(14-10-8-7-9-11-14)12-15(17)18(23)19(22)24/h7-13,15H,1-6H3/t15-,22+/m1/s1
InChIKey:QMUACJAISKEMJV-QRQCRPRQSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:132.2023
Molecular Formula:C10H12
SMILES:C1CCC(C1)=C1C=CC=C1
InChI:1S/C10H12/c1-2-6-9(5-1)10-7-3-4-8-10/h1-2,5-6H,3-4,7-8H2
InChIKey:VANVKDJJYBYKEA-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:352.5097
Molecular Formula:C24H32O2
SMILES:CC(C)(C)c1cc2O[C@@H]3C=C(C[C@@H]3Oc2c(c1)C(C)(C)C)C1=CCCC1
InChI:1S/C24H32O2/c1-23(2,3)17-13-18(24(4,5)6)22-21(14-17)25-19-11-16(12-20(19)26-22)15-9-7-8-10-15/h9,11,13-14,19-20H,7-8,10,12H2,1-6H3/t19-,20+/m1/s1
InChIKey:QUENEQHFAMFSAB-UXHICEINSA-N
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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:384.4685
Molecular Formula:C29H20O
SMILES:O=C1C(=C(C(=C1C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:604.7759
Molecular Formula:C43H40O3
SMILES:CC(C)(C)c1cc2OC3(C(=C(C(=O)C3(Oc2c(c1)C(C)(C)C)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
InChI:1S/C43H40O3/c1-40(2,3)33-27-34(41(4,5)6)38-35(28-33)45-42(31-23-15-9-16-24-31)37(30-21-13-8-14-22-30)36(29-19-11-7-12-20-29)39(44)43(42,46-38)32-25-17-10-18-26-32/h7-28H,1-6H3
InChIKey:FPNWLQOFOHDAHR-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:444.7268
Molecular Formula:C29H40N2Si
SMILES:CC(C)C1=CC=CC(C(C)C)=C1N1[Si]N(C(=C)C=C1C)C1=C(C=CC=C1C(C)C)C(C)C
InChI:1S/C29H42N2Si/c1-18(2)24-13-11-14-25(19(3)4)28(24)30-22(9)17-23(10)31(32-30)29-26(20(5)6)15-12-16-27(29)21(7)8/h11-21H,9,32H2,1-8,10H3
InChIKey:KETIQWGEOUNMFJ-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:665.0342
Molecular Formula:C43H60N2O2Si
SMILES:CC(C)c1cccc(C(C)C)c1N1C(C)=CC(=C)N(c2c(cccc2C(C)C)C(C)C)[Si]11Oc2cc(cc(c2O1)C(C)(C)C)C(C)(C)C
InChI:1S/C43H60N2O2Si/c1-26(2)33-19-17-20-34(27(3)4)39(33)44-30(9)23-31(10)45(40-35(28(5)6)21-18-22-36(40)29(7)8)48(44)46-38-25-32(42(11,12)13)24-37(41(38)47-48)43(14,15)16/h17-29H,9H2,1-8,10-16H3
InChIKey:HGYUFIONCVQNRO-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:72.1488
Molecular Formula:C5H12
SMILES:CCCCC
InChI:1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3
InChIKey:OFBQJSOFQDEBGM-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:169.608
Molecular Formula:C8H8ClNO
SMILES:CC1=CC=C(C=C1)C(\Cl)=N\O
InChI:1S/C8H8ClNO/c1-6-2-4-7(5-3-6)8(9)10-11/h2-5,11H,1H3/b10-8-
InChIKey:CWLYVEMDVAPUMV-NTMALXAHSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:353.4547
Molecular Formula:C22H27NO3
SMILES:Cc1ccc(cc1)C1=NOC2(O1)C=C(C=C(C2=O)C(C)(C)C)C(C)(C)C
InChI:1S/C22H27NO3/c1-14-8-10-15(11-9-14)19-23-26-22(25-19)13-16(20(2,3)4)12-17(18(22)24)21(5,6)7/h8-13H,1-7H3
InChIKey:GRUXLGCUMXAOBJ-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:353.4547
Molecular Formula:C22H27NO3
SMILES:Cc1ccc(cc1)C1=NOC2(O1)C(=O)C=C(C=C2C(C)(C)C)C(C)(C)C
InChI:1S/C22H27NO3/c1-14-8-10-15(11-9-14)19-23-26-22(25-19)17(21(5,6)7)12-16(13-18(22)24)20(2,3)4/h8-13H,1-7H3
InChIKey:UPAWFPZMZAHFNL-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:101.19
Molecular Formula:C6H15N
SMILES:CCN(CC)CC
InChI:1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3
InChIKey:ZMANZCXQSJIPKH-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:202.2093
Molecular Formula:C11H10N2O2
SMILES:[N-]=[N+]=CC(=O)CCC(=O)C1=CC=CC=C1
InChI:1S/C11H10N2O2/c12-13-8-10(14)6-7-11(15)9-4-2-1-3-5-9/h1-5,8H,6-7H2
InChIKey:CKVPGBCNCMKWTC-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:394.5033
Molecular Formula:C25H30O4
SMILES:CC(C)(C)C1=CC2(O[C@@]3(CCC(=O)[C@H]2O3)c2ccccc2)C(=O)C(=C1)C(C)(C)C
InChI:1S/C25H30O4/c1-22(2,3)17-14-18(23(4,5)6)20(27)24(15-17)21-19(26)12-13-25(28-21,29-24)16-10-8-7-9-11-16/h7-11,14-15,21H,12-13H2,1-6H3/t21-,24?,25+/m1/s1
InChIKey:VCUSLVNLNUDGOG-PIHPCUNDSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:212.2439
Molecular Formula:C14H12O2
SMILES:COC1=CC=C(C=C1)C1=CC=C(C=O)C=C1
InChI:1S/C14H12O2/c1-16-14-8-6-13(7-9-14)12-4-2-11(10-15)3-5-12/h2-10H,1H3
InChIKey:JTTIGLYPLMYHAT-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:158.1121
Molecular Formula:C5H6N2O4
SMILES:COC(=O)C(=[N+]=[N-])C(=O)OC
InChI:1S/C5H6N2O4/c1-10-4(8)3(7-6)5(9)11-2/h1-2H3
InChIKey:UFAZHCVBGMSJHS-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:486.5541
Molecular Formula:C27H34O8
SMILES:COC(=O)C1(O[C@@H](OC11C=C(C=C(C1=O)C(C)(C)C)C(C)(C)C)c1ccc(OC)cc1)C(=O)OC
InChI:1S/C27H34O8/c1-24(2,3)17-14-19(25(4,5)6)20(28)26(15-17)27(22(29)32-8,23(30)33-9)35-21(34-26)16-10-12-18(31-7)13-11-16/h10-15,21H,1-9H3/t21-,26?/m1/s1
InChIKey:KYAPFTLEWBZUHX-OSMGYRLQSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:486.5541
Molecular Formula:C27H34O8
SMILES:COC(=O)C1(O[C@@H](OC11C(=O)C=C(C=C1C(C)(C)C)C(C)(C)C)c1ccc(OC)cc1)C(=O)OC
InChI:1S/C27H34O8/c1-24(2,3)17-14-19(25(4,5)6)26(20(28)15-17)27(22(29)32-8,23(30)33-9)35-21(34-26)16-10-12-18(31-7)13-11-16/h10-15,21H,1-9H3/t21-,26?/m1/s1
InChIKey:QNHCCDXKPWKUEI-OSMGYRLQSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:441.9871
Molecular Formula:C8H12O8Rh2
SMILES:[Rh++].[Rh++].CC([O-])=O.CC([O-])=O.CC([O-])=O.CC([O-])=O
InChI:1S/4C2H4O2.2Rh/c4*1-2(3)4;;/h4*1H3,(H,3,4);;/q;;;;2*+2/p-4
InChIKey:SYBXSZMNKDOUCA-UHFFFAOYSA-J
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Compound Information
Drug synonym:Not Available
Molecular Weight:109.1689
Molecular Formula:C7H11N
SMILES:[C-]#[N+]C1CCCCC1
InChI:1S/C7H11N/c1-8-7-5-3-2-4-6-7/h7H,2-6H2
InChIKey:XYZMOVWWVXBHDP-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:142.1094
Molecular Formula:C6H6O4
SMILES:COC(=O)C#CC(=O)OC
InChI:1S/C6H6O4/c1-9-5(7)3-4-6(8)10-2/h1-2H3
InChIKey:VHILMKFSCRWWIJ-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:471.5858
Molecular Formula:C27H37NO6
SMILES:COC(=O)C1=C(C(=O)OC)C2(O\C1=N/C1CCCCC1)C=C(C=C(C2=O)C(C)(C)C)C(C)(C)C
InChI:1S/C27H37NO6/c1-25(2,3)16-14-18(26(4,5)6)21(29)27(15-16)20(24(31)33-8)19(23(30)32-7)22(34-27)28-17-12-10-9-11-13-17/h14-15,17H,9-13H2,1-8H3/b28-22-
InChIKey:KFOLTRBPRXJPPL-SLMZUGIISA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:471.5858
Molecular Formula:C27H37NO6
SMILES:COC(=O)C1=C(C(=O)OC)C2(O\C1=N/C1CCCCC1)C(=O)C=C(C=C2C(C)(C)C)C(C)(C)C
InChI:1S/C27H37NO6/c1-25(2,3)16-14-18(26(4,5)6)27(19(29)15-16)21(24(31)33-8)20(23(30)32-7)22(34-27)28-17-12-10-9-11-13-17/h14-15,17H,9-13H2,1-8H3/b28-22-
InChIKey:BMQZDIXPUQMLNB-SLMZUGIISA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:160.1711
Molecular Formula:C6H12N2O3
SMILES:COC1(OC)OC(C)(C)N=N1
InChI:1S/C6H12N2O3/c1-5(2)7-8-6(9-3,10-4)11-5/h1-4H3
InChIKey:HEGRRSZUIAOCHY-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:74.0785
Molecular Formula:C3H7O2
SMILES:CO[C-]OC
InChI:1S/C3H7O2/c1-4-3-5-2/h3H,1-2H3/q-1
InChIKey:IJLLVMKZQUARBE-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:436.4954
Molecular Formula:C23H32O8
SMILES:COC(=O)C1=C(C(=O)OC)C2(OC1(OC)OC)C=C(C=C(C2=O)C(C)(C)C)C(C)(C)C
InChI:1S/C23H32O8/c1-20(2,3)13-11-14(21(4,5)6)17(24)22(12-13)15(18(25)27-7)16(19(26)28-8)23(29-9,30-10)31-22/h11-12H,1-10H3
InChIKey:QPFWKBXPQSZFDC-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:436.4954
Molecular Formula:C23H32O8
SMILES:COC(=O)C1=C(C(=O)OC)C2(OC1(OC)OC)C(=O)C=C(C=C2C(C)(C)C)C(C)(C)C
InChI:1S/C23H32O8/c1-20(2,3)13-11-14(21(4,5)6)22(15(24)12-13)16(18(25)27-7)17(19(26)28-8)23(29-9,30-10)31-22/h11-12H,1-10H3
InChIKey:GIEZPDKRDHEHNL-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:129.1586
Molecular Formula:C9H7N
SMILES:C1=CC=C2C=NC=CC2=C1
InChI:1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H
InChIKey:AWJUIBRHMBBTKR-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:491.5754
Molecular Formula:C29H33NO6
SMILES:COC(=O)C1=C(C(=O)OC)C2(O[C@H]3N1C=Cc1ccccc31)C=C(C=C(C2=O)C(C)(C)C)C(C)(C)C
InChI:1S/C29H33NO6/c1-27(2,3)18-15-20(28(4,5)6)23(31)29(16-18)21(25(32)34-7)22(26(33)35-8)30-14-13-17-11-9-10-12-19(17)24(30)36-29/h9-16,24H,1-8H3/t24-,29?/m1/s1
InChIKey:TZWVGVWGVKDUQH-OEXUWWALSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:491.5754
Molecular Formula:C29H33NO6
SMILES:COC(=O)C1=C(C(=O)OC)C2(O[C@H]3N1C=Cc1ccccc31)C(=O)C=C(C=C2C(C)(C)C)C(C)(C)C
InChI:1S/C29H33NO6/c1-27(2,3)18-15-20(28(4,5)6)29(21(31)16-18)22(25(32)34-7)23(26(33)35-8)30-14-13-17-11-9-10-12-19(17)24(30)36-29/h9-16,24H,1-8H3/t24-,29?/m1/s1
InChIKey:LAKNHWQGJFYEIL-OEXUWWALSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:90.121
Molecular Formula:C4H10O2
SMILES:COCCOC
InChI:1S/C4H10O2/c1-5-3-4-6-2/h3-4H2,1-2H3
InChIKey:XTHFKEDIFFGKHM-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:137.333
Molecular Formula:Cl3P
SMILES:ClP(Cl)Cl
InChI:1S/Cl3P/c1-4(2)3
InChIKey:FAIAAWCVCHQXDN-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:359.656
Molecular Formula:C14H22Cl3O2P
SMILES:CC(C)(C)C1=CC2OP(Cl)(Cl)(Cl)OC2C(=C1)C(C)(C)C
InChI:1S/C14H22Cl3O2P/c1-13(2,3)9-7-10(14(4,5)6)12-11(8-9)18-20(15,16,17)19-12/h7-8,11-12H,1-6H3
InChIKey:QOVRUTVSWGCASX-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:362.4168
Molecular Formula:C20H26O6
SMILES:COC(=O)C1=C(OC)C(=O)OC11C=C(C=C(C1=O)C(C)(C)C)C(C)(C)C
InChI:1S/C20H26O6/c1-18(2,3)11-9-12(19(4,5)6)15(21)20(10-11)13(16(22)25-8)14(24-7)17(23)26-20/h9-10H,1-8H3
InChIKey:XLSACYLPDOXPCF-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:262.2855
Molecular Formula:C18H15P
SMILES:C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1
InChI:1S/C18H15P/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H
InChIKey:RIOQSEWOXXDEQQ-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:353.3961
Molecular Formula:C24H20NP
SMILES:C1=CC=C(C=C1)N=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
InChI:1S/C24H20NP/c1-5-13-21(14-6-1)25-26(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H
InChIKey:PTLOPIHJOPWUNN-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:295.4186
Molecular Formula:C20H25NO
SMILES:CC(C)(C)C1=C\C(=N/c2ccccc2)C(=O)C(=C1)C(C)(C)C
InChI:1S/C20H25NO/c1-19(2,3)14-12-16(20(4,5)6)18(22)17(13-14)21-15-10-8-7-9-11-15/h7-13H,1-6H3/b21-17+
InChIKey:QJFGFKMTUWBTJU-HEHNFIMWSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:386.5292
Molecular Formula:C26H30N2O
SMILES:CC(C)(C)c1cc2N(N(Oc2c(c1)C(C)(C)C)c1ccccc1)c1ccccc1
InChI:1S/C26H30N2O/c1-25(2,3)19-17-22(26(4,5)6)24-23(18-19)27(20-13-9-7-10-14-20)28(29-24)21-15-11-8-12-16-21/h7-18H,1-6H3
InChIKey:JCFRPUWHBOMGRB-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:626.248
Molecular Formula:C24H26BBiF4O
SMILES:F[B-](F)(F)F.CC(C)(C)C(=O)C[Bi+](c1ccccc1)(c1ccccc1)c1ccccc1
InChI:1S/C6H11O.3C6H5.BF4.Bi/c1-5(7)6(2,3)4;3*1-2-4-6-5-3-1;2-1(3,4)5;/h1H2,2-4H3;3*1-5H;;/q;;;;-1;+1
InChIKey:OXNKVGRULREDQP-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:318.4504
Molecular Formula:C20H30O3
SMILES:CC(C)(C)C(=O)c1c(O)c(cc(cc1=O)C(C)(C)C)C(C)(C)C
InChI:1S/C20H30O3/c1-18(2,3)12-10-13(19(4,5)6)16(22)15(14(21)11-12)17(23)20(7,8)9/h10-11,22H,1-9H3
InChIKey:CFGXZZHVLBVXDR-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:416.5934
Molecular Formula:C26H40O4
SMILES:CC(C)(C)C(=O)COc1c(C(=O)C(C)(C)C)c(=O)cc(cc1C(C)(C)C)C(C)(C)C
InChI:1S/C26H40O4/c1-23(2,3)16-13-17(24(4,5)6)21(30-15-19(28)25(7,8)9)20(18(27)14-16)22(29)26(10,11)12/h13-14H,15H2,1-12H3
InChIKey:PBHSOAZRCGHSDT-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:112.212
Molecular Formula:C4H9KO
SMILES:[K+].CC(C)(C)[O-]
InChI:1S/C4H9O.K/c1-4(2,3)5;/h1-3H3;/q-1;+1
InChIKey:LPNYRYFBWFDTMA-UHFFFAOYSA-N
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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:198.4203
Molecular Formula:C12H26Si
SMILES:CC(C)[Si](CC=C)(C(C)C)C(C)C
InChI:1S/C12H26Si/c1-8-9-13(10(2)3,11(4)5)12(6)7/h8,10-12H,1,9H2,2-7H3
InChIKey:AKQHUJRZKBYZLC-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:362.6214
Molecular Formula:C22H38O2Si
SMILES:CC(C)[Si](CC1Cc2cc(cc(O)c2O1)C(C)(C)C)(C(C)C)C(C)C
InChI:1S/C22H38O2Si/c1-14(2)25(15(3)4,16(5)6)13-19-11-17-10-18(22(7,8)9)12-20(23)21(17)24-19/h10,12,14-16,19,23H,11,13H2,1-9H3
InChIKey:UNJCUAOHHYNGIM-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:319.218
Molecular Formula:I2Zn
SMILES:I[Zn]I
InChI:1S/2HI.Zn/h2*1H;/q;;+2/p-2
InChIKey:UAYWVJHJZHQCIE-UHFFFAOYSA-L
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Compound Information
Drug synonym:Not Available
Molecular Weight:114.2609
Molecular Formula:C6H14Si
SMILES:C[Si](C)(C)CC=C
InChI:1S/C6H14Si/c1-5-6-7(2,3)4/h5H,1,6H2,2-4H3
InChIKey:HYWCXWRMUZYRPH-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:206.2808
Molecular Formula:C13H18O2
SMILES:CC(C)(C)c1cc(O)c(O)c(CC=C)c1
InChI:1S/C13H18O2/c1-5-6-9-7-10(13(2,3)4)8-11(14)12(9)15/h5,7-8,14-15H,1,6H2,2-4H3
InChIKey:SBNXVUJSMPOKEL-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:136.315
Molecular Formula:Cl2Zn
SMILES:Cl[Zn]Cl
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:502.373
Molecular Formula:C9H15Br3Ga2
SMILES:Br[Ga](Br)Br.C=CC[Ga](CC=C)CC=C
InChI:1S/3C3H5.3BrH.2Ga/c3*1-3-2;;;;;/h3*3H,1-2H2;3*1H;;/q;;;;;;;+3/p-3
InChIKey:LLWHSHPUQJIPPV-UHFFFAOYSA-K
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Compound Information
Drug synonym:Not Available
Molecular Weight:262.3871
Molecular Formula:C17H26O2
SMILES:CC(C)(C)c1cc(c(CC=C)c(O)c1O)C(C)(C)C
InChI:1S/C17H26O2/c1-8-9-11-12(16(2,3)4)10-13(17(5,6)7)15(19)14(11)18/h8,10,18-19H,1,9H2,2-7H3
InChIKey:CMRVWUYKZXQQTN-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:149.89424
Molecular Formula:INa
SMILES:[Na+].[I-]
InChI:1S/HI.Na/h1H;/q;+1/p-1
InChIKey:FVAUCKIRQBBSSJ-UHFFFAOYSA-M
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