Standard Article

Potassium Bromate

  1. James J. Harrison1,
  2. Amol A. Kulkarni2

Published Online: 16 SEP 2013

DOI: 10.1002/047084289X.rp197.pub2

e-EROS Encyclopedia of Reagents for Organic Synthesis

e-EROS Encyclopedia of Reagents for Organic Synthesis

How to Cite

Harrison, J. J. and Kulkarni, A. A. 2013. Potassium Bromate. e-EROS Encyclopedia of Reagents for Organic Synthesis. .

Author Information

  1. 1

    Chevron Chemical Company, Richmond, CA, USA

  2. 2

    Howard University, Washington, DC, USA

Publication History

  1. Published Online: 16 SEP 2013

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  1. 1 - 115
Compound Information
Drug synonym:Not Available
Molecular Weight:167.001
Molecular Formula:BrKO3
SMILES:[K+].[O-][Br](=O)=O
InChI:1S/BrHO3.K/c2-1(3)4;/h(H,2,3,4);/q;+1/p-1
InChIKey:OCATYIAKPYKMPG-UHFFFAOYSA-M
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Compound Information
Drug synonym:Not Available
Molecular Weight:127.902
Molecular Formula:BrHO3
SMILES:[O-][Br](=O)=O
InChI:1S/BrHO3/c2-1(3)4/h(H,2,3,4)/p-1
InChIKey:SXDBWCPKPHAZSM-UHFFFAOYSA-M
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Compound Information
Drug synonym:Not Available
Molecular Weight:80.912
Molecular Formula:BrH
SMILES:Br[H]
InChI:1S/BrH/h1H
InChIKey:CPELXLSAUQHCOX-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:159.808
Molecular Formula:Br2
SMILES:BrBr
InChI:1S/Br2/c1-2
InChIKey:GDTBXPJZTBHREO-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:123.1094
Molecular Formula:C6H5NO2
SMILES:[O-][N+](=O)C1=CC=CC=C1
InChI:1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H
InChIKey:LQNUZADURLCDLV-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:202.005
Molecular Formula:C6H4BrNO2
SMILES:[O-][N+](=O)C1=CC(Br)=CC=C1
InChI:1S/C6H4BrNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H
InChIKey:FWIROFMBWVMWLB-UHFFFAOYSA-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:1‐Phenylethanone
Molecular Weight:120.1485
Molecular Formula:C8H8O
SMILES:CC(=O)C1=CC=CC=C1
InChI:1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3
InChIKey:KWOLFJPFCHCOCG-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:199.045
Molecular Formula:C8H7BrO
SMILES:CC(=O)C1=CC(Br)=CC=C1
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:199.045
Molecular Formula:C8H7BrO
SMILES:CC(=O)C1=CC=CC=C1Br
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:174.107
Molecular Formula:Na2O4S2
SMILES:[Na+].[Na+].O=S(#[O-])S(=O)#[O-]
InChI:1S/2Na.O4S2/c;;1-5(2)6(3)4/q2*+1;-2
InChIKey:QADWCQDRBYLVBW-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:88.1051
Molecular Formula:C4H8O2
SMILES:CCOC(C)=O
InChI:1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3
InChIKey:XEKOWRVHYACXOJ-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:18.0153
Molecular Formula:H2O
SMILES:[H]O[H]
InChI:1S/H2O/h1H2
InChIKey:XLYOFNOQVPJJNP-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:410.5027
Molecular Formula:C25H30O5
SMILES:C(OCc1ccccc1)C1O[C@@H]2OC3(CCCCC3)O[C@@H]2C1OCc1ccccc1
InChI:1S/C25H30O5/c1-4-10-19(11-5-1)16-26-18-21-22(27-17-20-12-6-2-7-13-20)23-24(28-21)30-25(29-23)14-8-3-9-15-25/h1-2,4-7,10-13,21-24H,3,8-9,14-18H2/t21?,22?,23-,24-/m1/s1
InChIKey:BVOKMANYMHVKHR-SNDHGLFQSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:320.3802
Molecular Formula:C18H24O5
SMILES:OCC1O[C@@H]2OC3(CCCCC3)O[C@@H]2C1OCc1ccccc1
InChI:1S/C18H24O5/c19-11-14-15(20-12-13-7-3-1-4-8-13)16-17(21-14)23-18(22-16)9-5-2-6-10-18/h1,3-4,7-8,14-17,19H,2,5-6,9-12H2/t14?,15?,16-,17-/m1/s1
InChIKey:KWBUEECASQBLOT-BHUNQDJPSA-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: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:428.6472
Molecular Formula:C28H44O3
SMILES:CC(C)CC[C@H]1O[C@H]2C[C@@H]3C(CC[C@H]4[C@H]3CC=C3C[C@H](CC[C@]43C)OC(C)=O)[C@H]2[C@H]1C
InChI:1S/C28H44O3/c1-16(2)6-11-25-17(3)27-22-9-10-24-21(23(22)15-26(27)31-25)8-7-19-14-20(30-18(4)29)12-13-28(19,24)5/h7,16-17,20-27H,6,8-15H2,1-5H3/t17-,20-,21-,22?,23-,24-,25+,26-,27+,28-/m0/s1
InChIKey:ZOIDNPKISNCJNP-DTEZGPPISA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:588.455
Molecular Formula:C28H44Br2O3
SMILES:CC(C)CC[C@H]1O[C@H]2C[C@@H]3C(CC[C@H]4[C@H]3C[C@@H](Br)[C@@]3(Br)C[C@H](CC[C@]43C)OC(C)=O)[C@H]2[C@H]1C
InChI:1S/C28H44Br2O3/c1-15(2)6-9-23-16(3)26-19-7-8-22-21(20(19)12-24(26)33-23)13-25(29)28(30)14-18(32-17(4)31)10-11-27(22,28)5/h15-16,18-26H,6-14H2,1-5H3/t16-,18-,19?,20+,21-,22-,23+,24-,25+,26+,27+,28-/m0/s1
InChIKey:MNPIQRAIJXOFIU-AZTAJBJYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:102.894
Molecular Formula:BrNa
SMILES:[Na:1][Br:4]
InChI:1S/BrH.Na/h1H;/q;+1/p-1
InChIKey:JHJLBTNAGRQEKS-UHFFFAOYSA-M
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Compound Information
Drug synonym:ethanoic acid
Molecular Weight:60.052
Molecular Formula:C2H4O2
SMILES:CC(O)=O
InChI:1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)
InChIKey:QTBSBXVTEAMEQO-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:442.6307
Molecular Formula:C28H42O4
SMILES:CC(C)CCC(=O)[C@@H](C)[C@@H]1C2CC[C@H]3[C@@H](CC=C4C[C@H](CC[C@]34C)OC(C)=O)[C@@H]2CC1=O
InChI:1S/C28H42O4/c1-16(2)6-11-25(30)17(3)27-22-9-10-24-21(23(22)15-26(27)31)8-7-19-14-20(32-18(4)29)12-13-28(19,24)5/h7,16-17,20-24,27H,6,8-15H2,1-5H3/t17-,20+,21+,22?,23+,24+,27-,28+/m1/s1
InChIKey:BWAZIMSGVBYRNY-ZCBVYNFHSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:99.9943
Molecular Formula:CrO3
SMILES:O=[Cr](=O)=O
InChI:1S/Cr.3O
InChIKey:WGLPBDUCMAPZCE-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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Compound Information
Drug synonym:Not Available
Molecular Weight:126.043
Molecular Formula:Na2O3S
SMILES:[Na+].[Na+].[O-]S([O-])=O
InChI:1S/2Na.H2O3S/c;;1-4(2)3/h;;(H2,1,2,3)/q2*+1;/p-2
InChIKey:GEHJYWRUCIMESM-UHFFFAOYSA-L
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Compound Information
Drug synonym:Not Available
Molecular Weight:180.1574
Molecular Formula:C9H8O4
SMILES:OC(=O)CC1=CC=CC=C1C(O)=O
InChI:1S/C9H8O4/c10-8(11)5-6-3-1-2-4-7(6)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)
InChIKey:ZHQLTKAVLJKSKR-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:259.053
Molecular Formula:C9H7BrO4
SMILES:OC(=O)Cc1ccc(Br)cc1C(O)=O
InChI:1S/C9H7BrO4/c10-6-2-1-5(3-8(11)12)7(4-6)9(13)14/h1-2,4H,3H2,(H,11,12)(H,13,14)
InChIKey:VFYONOBJKYTLNC-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:188.3086
Molecular Formula:C14H20
SMILES:CC1C(C)(C)c2ccccc2C1(C)C
InChI:1S/C14H20/c1-10-13(2,3)11-8-6-7-9-12(11)14(10,4)5/h6-10H,1-5H3
InChIKey:ZCMKNGQFIXAHLP-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:267.205
Molecular Formula:C14H19Br
SMILES:CC1C(C)(C)c2ccc(Br)cc2C1(C)C
InChI:1S/C14H19Br/c1-9-13(2,3)11-7-6-10(15)8-12(11)14(9,4)5/h6-9H,1-5H3
InChIKey:VEBFDTHCSVNOGH-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:104.061
Molecular Formula:HNaO3S
SMILES:[Na+].[H]OS([O-])=O
InChI:1S/Na.H2O3S/c;1-4(2)3/h;(H2,1,2,3)/q+1;/p-1
InChIKey:DWAQJAXMDSEUJJ-UHFFFAOYSA-M
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Compound Information
Drug synonym:Not Available
Molecular Weight:195.1721
Molecular Formula:C9H9NO4
SMILES:O\N=C(/Cc1ccc(O)cc1)C(O)=O
InChI:1S/C9H9NO4/c11-7-3-1-6(2-4-7)5-8(10-14)9(12)13/h1-4,11,14H,5H2,(H,12,13)/b10-8+
InChIKey:HOSMGQOSNROJPE-CSKARUKUSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:274.068
Molecular Formula:C9H8BrNO4
SMILES:O\N=C(/Cc1ccc(O)c(Br)c1)C(O)=O
InChI:1S/C9H8BrNO4/c10-6-3-5(1-2-8(6)12)4-7(11-15)9(13)14/h1-3,12,15H,4H2,(H,13,14)/b11-7+
InChIKey:OTQJUBTXGZWKKA-YRNVUSSQSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:352.964
Molecular Formula:C9H7Br2NO4
SMILES:O\N=C(/Cc1cc(Br)c(O)c(Br)c1)C(O)=O
InChI:1S/C9H7Br2NO4/c10-5-1-4(2-6(11)8(5)13)3-7(12-16)9(14)15/h1-2,13,16H,3H2,(H,14,15)/b12-7+
InChIKey:OMVGAKCGHIVRQC-KPKJPENVSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:119.002
Molecular Formula:BrK
SMILES:[K+].[Br-]
InChI:1S/BrH.K/h1H;/q;+1/p-1
InChIKey:IOLCXVTUBQKXJR-UHFFFAOYSA-M
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Compound Information
Drug synonym:Not Available
Molecular Weight:36.461
Molecular Formula:ClH
SMILES:Cl[H]
InChI:1S/ClH/h1H
InChIKey:VEXZGXHMUGYJMC-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:112.1265
Molecular Formula:C6H8O2
SMILES:O=C1CCCC(=O)C1
InChI:1S/C6H8O2/c7-5-2-1-3-6(8)4-5/h1-4H2
InChIKey:HJSLFCCWAKVHIW-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:191.023
Molecular Formula:C6H7BrO2
SMILES:BrC1C(=O)CCCC1=O
InChI:1S/C6H7BrO2/c7-6-4(8)2-1-3-5(6)9/h6H,1-3H2
InChIKey:UBUJDMSDEQBNTG-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:80.912
Molecular Formula:BrH
SMILES:Br[H]
InChI:1S/BrH/h1H
InChIKey:CPELXLSAUQHCOX-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:295.3325
Molecular Formula:C18H17NO3
SMILES:COc1ccc(CN2O[C@@H](C=CC2=O)c2ccccc2)cc1
InChI:1S/C18H17NO3/c1-21-16-9-7-14(8-10-16)13-19-18(20)12-11-17(22-19)15-5-3-2-4-6-15/h2-12,17H,13H2,1H3/t17-/m0/s1
InChIKey:QJMPYPFIADIDAS-KRWDZBQOSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:329.3472
Molecular Formula:C18H19NO5
SMILES:COc1ccc(CN2O[C@@H]([C@@H](O)[C@@H](O)C2=O)c2ccccc2)cc1
InChI:1S/C18H19NO5/c1-23-14-9-7-12(8-10-14)11-19-18(22)16(21)15(20)17(24-19)13-5-3-2-4-6-13/h2-10,15-17,20-21H,11H2,1H3/t15-,16+,17+/m0/s1
InChIKey:XHYAEROFOIBAQO-GVDBMIGSSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:254.23
Molecular Formula:O4Os
SMILES:O=[Os](=O)(=O)=O
InChI:Not Available
InChIKey:Not Available
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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:275.2998
Molecular Formula:C15H17NO4
SMILES:OC[C@@]12C(O)N(C(=O)C1[C@H]1CC[C@@H]2O1)c1ccccc1
InChI:1S/C15H17NO4/c17-8-15-11-7-6-10(20-11)12(15)13(18)16(14(15)19)9-4-2-1-3-5-9/h1-5,10-12,14,17,19H,6-8H2/t10-,11+,12?,14?,15+/m1/s1
InChIKey:CXSNOEZBFJCDQL-UCBWPWQKSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:273.2839
Molecular Formula:C15H15NO4
SMILES:OC[C@]12[C@@H]3CC[C@@H](O3)C1C(=O)N(C2=O)c1ccccc1
InChI:1S/C15H15NO4/c17-8-15-11-7-6-10(20-11)12(15)13(18)16(14(15)19)9-4-2-1-3-5-9/h1-5,10-12,17H,6-8H2/t10-,11+,12?,15+/m1/s1
InChIKey:ZLOVBZANDALWJC-YTZLLXOQSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:528.398
Molecular Formula:CeH4O16S4
SMILES:OS(O)(=O)=O.OS(O)(=O)=O.O=S1(=O)O[Ce]2(O1)OS(=O)(=O)O2
InChI:1S/Ce.4H2O4S/c;4*1-5(2,3)4/h;4*(H2,1,2,3,4)/q+4;;;;/p-4
InChIKey:NEUDZVXEVGJKSB-UHFFFAOYSA-J
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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:Not Available
Molecular Weight:367.8652
Molecular Formula:C4H2I2O4
SMILES:OC(=O)C(\I)=C(/I)C(O)=O
InChI:1S/C4H2I2O4/c5-1(3(7)8)2(6)4(9)10/h(H,7,8)(H,9,10)/b2-1+
InChIKey:BJGNTGGAJYXRAR-OWOJBTEDSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:339.8551
Molecular Formula:C3H2I2O3
SMILES:O[I]1OC(=O)C(I)=C1
InChI:1S/C3H2I2O3/c4-2-1-5(7)8-3(2)6/h1,7H
InChIKey:STNKJSJHYDEIKB-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:malic acid
Molecular Weight:134.0874
Molecular Formula:C4H6O5
SMILES:OC(CC(O)=O)C(O)=O
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: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:390.3393
Molecular Formula:C16H22O11
SMILES:COC(=O)[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChI:1S/C16H22O11/c1-7(17)23-6-11-12(24-8(2)18)13(25-9(3)19)14(26-10(4)20)15(27-11)16(21)22-5/h11-15H,6H2,1-5H3/t11-,12+,13+,14-,15-/m1/s1
InChIKey:VHTGJRGUFIUBLE-GZBLMMOJSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:469.235
Molecular Formula:C16H21BrO11
SMILES:COC(=O)[C@]1(Br)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChI:1S/C16H21BrO11/c1-7(18)24-6-11-12(25-8(2)19)13(26-9(3)20)14(27-10(4)21)16(17,28-11)15(22)23-5/h11-14H,6H2,1-5H3/t11-,12+,13+,14-,16-/m1/s1
InChIKey:XEAYDRYQQMTQSL-WZYWGQKZSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:432.419
Molecular Formula:C19H28O11
SMILES:CC(=O)OC[C@H]1O[C@H]([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)C(=O)OC(C)(C)C
InChI:1S/C19H28O11/c1-9(20)25-8-13-14(26-10(2)21)15(27-11(3)22)16(28-12(4)23)17(29-13)18(24)30-19(5,6)7/h13-17H,8H2,1-7H3/t13-,14+,15+,16-,17-/m1/s1
InChIKey:XYCSPRONGXVESH-DRRXZNNHSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:511.315
Molecular Formula:C19H27BrO11
SMILES:CC(=O)OC[C@H]1O[C@](Br)([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)C(=O)OC(C)(C)C
InChI:1S/C19H27BrO11/c1-9(21)26-8-13-14(27-10(2)22)15(28-11(3)23)16(29-12(4)24)19(20,30-13)17(25)31-18(5,6)7/h13-16H,8H2,1-7H3/t13-,14+,15+,16-,19-/m1/s1
InChIKey:AQTQEEGFOJAPPD-LAIHZFQQSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:624.634
Molecular Formula:C21H19Cl5O11
SMILES:CC(=O)OC[C@H]1O[C@H]([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)C(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChI:1S/C21H19Cl5O11/c1-6(27)32-5-10-16(33-7(2)28)18(34-8(3)29)19(35-9(4)30)20(36-10)21(31)37-17-14(25)12(23)11(22)13(24)15(17)26/h10,16,18-20H,5H2,1-4H3/t10-,16+,18+,19-,20-/m1/s1
InChIKey:UFNVRCKVTNBBFK-CKXFATBHSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:703.53
Molecular Formula:C21H18BrCl5O11
SMILES:CC(=O)OC[C@H]1O[C@](Br)([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)C(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChI:1S/C21H18BrCl5O11/c1-6(28)33-5-10-16(34-7(2)29)18(35-8(3)30)19(36-9(4)31)21(22,38-10)20(32)37-17-14(26)12(24)11(23)13(25)15(17)27/h10,16,18-19H,5H2,1-4H3/t10-,16+,18+,19-,21-/m1/s1
InChIKey:LWOOEWULTOPXBT-GKZWMJKZSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:357.3127
Molecular Formula:C15H19NO9
SMILES:CC(=O)OC[C@H]1O[C@@H](C#N)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChI:1S/C15H19NO9/c1-7(17)21-6-12-14(23-9(3)19)15(24-10(4)20)13(22-8(2)18)11(5-16)25-12/h11-15H,6H2,1-4H3/t11-,12+,13-,14-,15+/m0/s1
InChIKey:URSBDPDTERVBDN-AIEDFZFUSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:436.209
Molecular Formula:C15H18BrNO9
SMILES:CC(=O)OC[C@H]1O[C@@](Br)(C#N)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChI:1S/C15H18BrNO9/c1-7(18)22-5-11-12(23-8(2)19)13(24-9(3)20)14(25-10(4)21)15(16,6-17)26-11/h11-14H,5H2,1-4H3/t11-,12+,13+,14-,15+/m1/s1
InChIKey:HTTKGSLSIQMYRG-FQKPHLNHSA-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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Compound Information
Drug synonym:Not Available
Molecular Weight:210.1882
Molecular Formula:C12H6N2O2
SMILES:O=C1C(=O)C2=C(N=CC=C2)C2=C1C=CC=N2
InChI:1S/C12H6N2O2/c15-11-7-3-1-5-13-9(7)10-8(12(11)16)4-2-6-14-10/h1-6H
InChIKey:KCALAFIVPCAXJI-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:208.2585
Molecular Formula:C14H12N2
SMILES:CC1=NC2=C3N=C(C)C=CC3=CC=C2C=C1
InChI:1S/C14H12N2/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9/h3-8H,1-2H3
InChIKey:IYRGXJIJGHOCFS-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:238.2414
Molecular Formula:C14H10N2O2
SMILES:CC1=CC=C2C(=O)C(=O)C3=CC=C(C)N=C3C2=N1
InChI:1S/C14H10N2O2/c1-7-3-5-9-11(15-7)12-10(14(18)13(9)17)6-4-8(2)16-12/h3-6H,1-2H3
InChIKey:VNAPNEVIDUOCSG-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:249.095
Molecular Formula:C12H6Cl2N2
SMILES:ClC1=CC=C2C=CC3=CC=C(Cl)N=C3C2=N1
InChI:1S/C12H6Cl2N2/c13-9-5-3-7-1-2-8-4-6-10(14)16-12(8)11(7)15-9/h1-6H
InChIKey:DNKGIDURJINUOA-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:279.078
Molecular Formula:C12H4Cl2N2O2
SMILES:Clc1ccc2C(=O)C(=O)c3ccc(Cl)nc3-c2n1
InChI:1S/C12H4Cl2N2O2/c13-7-3-1-5-9(15-7)10-6(12(18)11(5)17)2-4-8(14)16-10/h1-4H
InChIKey:OOPPJTCDNMXHSK-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:337.997
Molecular Formula:C12H6Br2N2
SMILES:Brc1cnc2c(ccc3cc(Br)cnc23)c1
InChI:1S/C12H6Br2N2/c13-9-3-7-1-2-8-4-10(14)6-16-12(8)11(7)15-5-9/h1-6H
InChIKey:IDWJREBUVYSPKS-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:367.98
Molecular Formula:C12H4Br2N2O2
SMILES:Brc1cnc-2c(c1)C(=O)C(=O)c1cc(Br)cnc-21
InChI:1S/C12H4Br2N2O2/c13-5-1-7-9(15-3-5)10-8(12(18)11(7)17)2-6(14)4-16-10/h1-4H
InChIKey:IFZAYEPOLKDKNV-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:249.095
Molecular Formula:C12H6Cl2N2
SMILES:ClC1=CC=NC2=C1C=CC1=C(Cl)C=CN=C21
InChI:1S/C12H6Cl2N2/c13-9-3-5-15-11-7(9)1-2-8-10(14)4-6-16-12(8)11/h1-6H
InChIKey:GIEQBYJCGYHHSU-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:279.078
Molecular Formula:C12H4Cl2N2O2
SMILES:Clc1ccnc2-c3nccc(Cl)c3C(=O)C(=O)c12
InChI:1S/C12H4Cl2N2O2/c13-5-1-3-15-9-7(5)11(17)12(18)8-6(14)2-4-16-10(8)9/h1-4H
InChIKey:MPIUBNORYPZYIW-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:240.2573
Molecular Formula:C14H12N2O2
SMILES:COC1=CC=NC2=C1C=CC1=C(OC)C=CN=C21
InChI:1S/C14H12N2O2/c1-17-11-5-7-15-13-9(11)3-4-10-12(18-2)6-8-16-14(10)13/h3-8H,1-2H3
InChIKey:ZPGVCQYKXIQWTP-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:270.2402
Molecular Formula:C14H10N2O4
SMILES:COc1ccnc2-c3nccc(OC)c3C(=O)C(=O)c12
InChI:1S/C14H10N2O4/c1-19-7-3-5-15-11-9(7)13(17)14(18)10-8(20-2)4-6-16-12(10)11/h3-6H,1-2H3
InChIKey:HCQVYXQSKSAJMM-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:198.3019
Molecular Formula:C12H22O2
SMILES:C[C@H]1CCC(CC1)OC(=O)C(C)(C)C
InChI:1S/C12H22O2/c1-9-5-7-10(8-6-9)14-11(13)12(2,3)4/h9-10H,5-8H2,1-4H3/t9-,10?
InChIKey:ABFBPPBWGWOOIH-OKXAEBFBSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:214.3013
Molecular Formula:C12H22O3
SMILES:CC(C)(C)C(=O)OC1CC[C@@](C)(O)CC1
InChI:1S/C12H22O3/c1-11(2,3)10(13)15-9-5-7-12(4,14)8-6-9/h9,14H,5-8H2,1-4H3/t9?,12-
InChIKey:OVDDWLCMYRMOKS-OCTDJFPOSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:207.43
Molecular Formula:Cl3Ru
SMILES:Cl[Ru](Cl)Cl
InChI:1S/3ClH.Ru.3H/h3*1H;;;;/q;;;+3;;;/p-3
InChIKey:RVSOQSOUWJXKOX-UHFFFAOYSA-K
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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:213.8918
Molecular Formula:INaO4
SMILES:[Na+].[O-][I](=O)(=O)=O
InChI:1S/HIO4.Na/c2-1(3,4)5;/h(H,2,3,4,5);/q;+1/p-1
InChIKey:JQWHASGSAFIOCM-UHFFFAOYSA-M
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Compound Information
Drug synonym:carbon tetrachloride, Carbona, pyrene
Molecular Weight:153.823
Molecular Formula:CCl4
SMILES:ClC(Cl)(Cl)Cl
InChI:1S/CCl4/c2-1(3,4)5
InChIKey:VZGDMQKNWNREIO-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:256.381
Molecular Formula:C15H28O3
SMILES:CC(C)CCCC1(C)OC1COC(=O)C(C)(C)C
InChI:1S/C15H28O3/c1-11(2)8-7-9-15(6)12(18-15)10-17-13(16)14(3,4)5/h11-12H,7-10H2,1-6H3
InChIKey:UQIILLGJKBFXQI-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:272.3804
Molecular Formula:C15H28O4
SMILES:CC(C)(O)CCCC1(C)OC1COC(=O)C(C)(C)C
InChI:1S/C15H28O4/c1-13(2,3)12(16)18-10-11-15(6,19-11)9-7-8-14(4,5)17/h11,17H,7-10H2,1-6H3
InChIKey:ZDGXZAYXLBMXKL-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:227.3
Molecular Formula:C12H21NO3
SMILES:CC(C)CCCC(C)C(=O)N1CCOC1=O
InChI:1S/C12H21NO3/c1-9(2)5-4-6-10(3)11(14)13-7-8-16-12(13)15/h9-10H,4-8H2,1-3H3
InChIKey:GZGRBIKUJSRDKQ-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:243.2994
Molecular Formula:C12H21NO4
SMILES:CC(CCCC(C)(C)O)C(=O)N1CCOC1=O
InChI:1S/C12H21NO4/c1-9(5-4-6-12(2,3)16)10(14)13-7-8-17-11(13)15/h9,16H,4-8H2,1-3H3
InChIKey:AAQHPSPKECJKLL-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:338.4816
Molecular Formula:C20H34O4
SMILES:CC(C)(C)C(=O)O[C@@H]1CC[C@H]2CC[C@H](C[C@H]2C1)OC(=O)C(C)(C)C
InChI:1S/C20H34O4/c1-19(2,3)17(21)23-15-9-7-13-8-10-16(12-14(13)11-15)24-18(22)20(4,5)6/h13-16H,7-12H2,1-6H3/t13-,14+,15-,16-/m1/s1
InChIKey:KDEGMFSVFHOOOO-QKPAOTATSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:354.481
Molecular Formula:C20H34O5
SMILES:CC(C)(C)C(=O)O[C@@H]1CC[C@]2(O)CC[C@H](C[C@@H]2C1)OC(=O)C(C)(C)C
InChI:1S/C20H34O5/c1-18(2,3)16(21)24-14-7-9-20(23)10-8-15(12-13(20)11-14)25-17(22)19(4,5)6/h13-15,23H,7-12H2,1-6H3/t13-,14-,15-,20-/m1/s1
InChIKey:QMILPIVYOQCISP-RDNQGFKOSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:156.2221
Molecular Formula:C9H16O2
SMILES:COC(=O)C1CC[C@H](C)CC1
InChI:1S/C9H16O2/c1-7-3-5-8(6-4-7)9(10)11-2/h7-8H,3-6H2,1-2H3/t7-,8?
InChIKey:QJMSVBUMBNELCF-PRLRHMMRSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:172.2215
Molecular Formula:C9H16O3
SMILES:COC(=O)C1CC[C@@](C)(O)CC1
InChI:1S/C9H16O3/c1-9(11)5-3-7(4-6-9)8(10)12-2/h7,11H,3-6H2,1-2H3/t7?,9-
InChIKey:UKIBRJFOBWYRKE-KJSXCBBUSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:329.3902
Molecular Formula:C19H23NO4
SMILES:CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1)C(=O)OCC
InChI:1S/C19H23NO4/c1-5-23-18(21)15-12(3)20-13(4)16(19(22)24-6-2)17(15)14-10-8-7-9-11-14/h7-11,17,20H,5-6H2,1-4H3
InChIKey:VQZSDRXKLXBRHJ-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:327.3743
Molecular Formula:C19H21NO4
SMILES:CCOC(=O)C1=C(C2=CC=CC=C2)C(C(=O)OCC)=C(C)N=C1C
InChI:1S/C19H21NO4/c1-5-23-18(21)15-12(3)20-13(4)16(19(22)24-6-2)17(15)14-10-8-7-9-11-14/h7-11H,5-6H2,1-4H3
InChIKey:VQDKSJMDSZZJER-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:129.839
Molecular Formula:Cl2Co
SMILES:Cl[Co]Cl
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:363.835
Molecular Formula:C19H22ClNO4
SMILES:CCOC(=O)C1=C(C)NC(C)=C(C1c1ccccc1Cl)C(=O)OCC
InChI:1S/C19H22ClNO4/c1-5-24-18(22)15-11(3)21-12(4)16(19(23)25-6-2)17(15)13-9-7-8-10-14(13)20/h7-10,17,21H,5-6H2,1-4H3
InChIKey:HQAADEKEJNBOLM-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:361.819
Molecular Formula:C19H20ClNO4
SMILES:CCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1-c1ccccc1Cl
InChI:1S/C19H20ClNO4/c1-5-24-18(22)15-11(3)21-12(4)16(19(23)25-6-2)17(15)13-9-7-8-10-14(13)20/h7-10H,5-6H2,1-4H3
InChIKey:JTUOOBMKIGPBGH-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:319.3523
Molecular Formula:C17H21NO5
SMILES:CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CO1)C(=O)OCC
InChI:1S/C17H21NO5/c1-5-21-16(19)13-10(3)18-11(4)14(17(20)22-6-2)15(13)12-8-7-9-23-12/h7-9,15,18H,5-6H2,1-4H3
InChIKey:QEHKCWCTQOSUOP-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:317.3365
Molecular Formula:C17H19NO5
SMILES:CCOC(=O)C1=C(C2=CC=CO2)C(C(=O)OCC)=C(C)N=C1C
InChI:1S/C17H19NO5/c1-5-21-16(19)13-10(3)18-11(4)14(17(20)22-6-2)15(13)12-8-7-9-23-12/h7-9H,5-6H2,1-4H3
InChIKey:KKRHMHVWHTZXRI-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:295.374
Molecular Formula:C16H25NO4
SMILES:CCCC1C(C(=O)OCC)=C(C)NC(C)=C1C(=O)OCC
InChI:1S/C16H25NO4/c1-6-9-12-13(15(18)20-7-2)10(4)17-11(5)14(12)16(19)21-8-3/h12,17H,6-9H2,1-5H3
InChIKey:LWTBKXCBXFZYDR-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:251.2784
Molecular Formula:C13H17NO4
SMILES:[H]C1=C(C(=O)OCC)C(C)=NC(C)=C1C(=O)OCC
InChI:1S/C13H17NO4/c1-5-17-12(15)10-7-11(13(16)18-6-2)9(4)14-8(10)3/h7H,5-6H2,1-4H3
InChIKey:DIIWSYPKAJVXBV-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:345.3896
Molecular Formula:C19H23NO5
SMILES:CCOC(=O)C1=C(C)NC(C)=C(C1c1ccc(O)cc1)C(=O)OCC
InChI:1S/C19H23NO5/c1-5-24-18(22)15-11(3)20-12(4)16(19(23)25-6-2)17(15)13-7-9-14(21)10-8-13/h7-10,17,20-21H,5-6H2,1-4H3
InChIKey:NVMITRIIMPYSMB-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:122.1644
Molecular Formula:C8H10O
SMILES:CC1=CC=C(CO)C=C1
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:120.1485
Molecular Formula:C8H8O
SMILES:[H]C(=O)C1=CC=C(C)C=C1
InChI:1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3
InChIKey:FXLOVSHXALFLKQ-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:69.491
Molecular Formula:ClH4NO
SMILES:Cl.NO
InChI:1S/ClH.H3NO/c;1-2/h1H;2H,1H2
InChIKey:WTDHULULXKLSOZ-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:156.2453
Molecular Formula:C9H18NO
SMILES:CC1(C)CCCC(C)(C)N1[O]
InChI:1S/C9H19NO/c1-8(2)6-5-7-9(3,4)10(8)11/h11H,5-7H2,1-4H3
InChIKey:VUZNLSBZRVZGIK-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:138.1638
Molecular Formula:C8H10O2
SMILES:COC1=CC=C(CO)C=C1
InChI:1S/C8H10O2/c1-10-8-4-2-7(6-9)3-5-8/h2-5,9H,6H2,1H3
InChIKey:MSHFRERJPWKJFX-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:136.1479
Molecular Formula:C8H8O2
SMILES:[H]C(=O)C1=CC=C(OC)C=C1
InChI:1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3
InChIKey:ZRSNZINYAWTAHE-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:153.1354
Molecular Formula:C7H7NO3
SMILES:OCC1=CC=C(C=C1)[N+]([O-])=O
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:151.1195
Molecular Formula:C7H5NO3
SMILES:[H]C(=O)C1=CC=C(C=C1[H])[N+]([O-])=O
InChI:1S/C7H5NO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H
InChIKey:BXRFQSNOROATLV-UHFFFAOYSA-N
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Compound Information
Drug synonym:dl‐1‐phenylethanol, Î±â€methylbenzyl alcohol
Molecular Weight:122.1644
Molecular Formula:C8H10O
SMILES:CC(O)C1=CC=CC=C1
InChI:1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3
InChIKey:WAPNOHKVXSQRPX-UHFFFAOYSA-N
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