2,2',4',6,6'-pentachlorobiphenyl-4-ol

Synonyms: "HO-PCB 104", "3,5-dichloro-4-(2,4,6-trichlorophenyl)phenol", "2,2',4',6,6'-pentachloro-(1,1'-biphenyl)-4-ol", "2,2',4',6,6'-pentachlorobiphenyl-4-ol".

Source: 2,2',4',6,6'-Pentachlorobiphenyl-4-ol belongs to the hydroxylated metabolites of polychlorinated biphenyls (OH-PCBs).

Identifiers:

IUPAC Name: 3,5-dichloro-4-(2,4,6-trichlorophenyl)phenol
CAS Number: 149111-99-9
PubChem ID: 177870
InChiKey: RZLUZWTWKRJNJR-UHFFFAOYSA-N
Canonical SMILES: C1=C(C=C(C(=C1Cl)C2=C(C=C(C=C2Cl)Cl)Cl)Cl)O

Structural Properties:

Molecular Formula: C12H5Cl5O
Molecular Weight: 342.421

Pharmacophore Features:

Number of bond donors: 1
Number of bond acceptors: 1
Number of atoms different from hydrogen: 18

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Fielden MR, Chen I, Chittim B, Safe SH, Zacharewski TR. 1997. Examination of the estrogenicity of 2,4,6,2',6'-pentachlorobiphenyl (PCB 104), its hydroxylated metabolite 2,4,6,2',6'-pentachloro-4-biphenylol (HO-PCB 104), and a further chlorinated derivative, 2,4,6,2',4',6'-hexachlorobiphenyl (PCB 155). Environ Health Perspect 105(11):1238-1248. DOI: 10.2307/3433904 . URL: https://www.ncbi.nlm.nih.gov/pmc/articles/PMC1470342/.

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