PCQ

3,5,3',5'-TETRACHLORO-BIPHENYL-4,4'-DIOL

Created: 2000-11-03
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count24
Chiral Atom Count0
Bond Count25
Aromatic Bond Count13
2D diagram of PCQ
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Chemical Component Summary

Name3,5,3',5'-TETRACHLORO-BIPHENYL-4,4'-DIOL
Systematic Name (OpenEye OEToolkits)2,6-dichloro-4-(3,5-dichloro-4-hydroxy-phenyl)phenol
FormulaC12 H6 Cl4 O2
Molecular Weight323.987
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04Clc1cc(cc(Cl)c1O)c2cc(Cl)c(O)c(Cl)c2
SMILESCACTVS3.341Oc1c(Cl)cc(cc1Cl)c2cc(Cl)c(O)c(Cl)c2
SMILESOpenEye OEToolkits1.5.0c1c(cc(c(c1Cl)O)Cl)c2cc(c(c(c2)Cl)O)Cl
Canonical SMILESCACTVS3.341 Oc1c(Cl)cc(cc1Cl)c2cc(Cl)c(O)c(Cl)c2
Canonical SMILESOpenEye OEToolkits1.5.0 c1c(cc(c(c1Cl)O)Cl)c2cc(c(c(c2)Cl)O)Cl
InChIInChI1.03 InChI=1S/C12H6Cl4O2/c13-7-1-5(2-8(14)11(7)17)6-3-9(15)12(18)10(16)4-6/h1-4,17-18H
InChIKeyInChI1.03 YCYDXOVJXVALHY-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank IDDB03346 
Name3,3',5,5'-tetrachlorobiphenyl-4,4'-diol
Groups experimental
Synonyms
  • 3,3',5,5'-Tetrachloro-4,4'-biphenyldiol
  • 3,3',5,5'-tetrachlorobiphenyl-4,4'-diol
CAS number13049-13-3

Drug Targets

NameTarget SequencePharmacological ActionActions
Estrogen sulfotransferaseMNSELDYYEKFEEVHGILMYKDFVKYWDNVEAFQARPDDLVIATYPKSGT...unknown
TransthyretinMASHRLLLLCLAGLVFVSEAGPTGTGESKCPLMVKVLDAVRGSPAINVAV...unknown
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
PubChem 97032
ChEMBL CHEMBL83116
ChEBI CHEBI:35434
CCDC/CSD GAKVAP