2,2',3,3',4',5,5'-heptachloro-4-biphenylol

Synonyms: "2,2',3,3',4',5,5'-heptachloro-4-biphenylol", "2,2',3,3',4',5,5'-heptachloro-(1,1'-biphenyl)-4-ol", "4'-OH-CB-172", "2,2',3,3',4',5,5'-heptachlorobiphenyl-4-ol", "4-hydroxy-2,2',3,3',4',5,5'-heptachlorobiphenyl", "2,3,6-trichloro-4-(2,3,4,5-tetrachlorophenyl)phenol", "[1,1'-Biphenyl]-4-ol, 2".

Source: 2,2',3,3',4',5,5'-heptachloro-4-biphenylol belongs to the hydroxylated metabolites of polychlorinated biphenyls (OH-PCBs).

Identifiers:

IUPAC Name: 2,3,6-trichloro-4-(2,3,4,5-tetrachlorophenyl)phenol
CAS Number: 158076-64-3
PubChem ID: 178006
InChiKey: NMAGXCAAKZMNOI-UHFFFAOYSA-N
Canonical SMILES: C1=C(C(=C(C(=C1Cl)O)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl

Structural Properties:

Molecular Formula: C₁₂H₃Cl₇O
Molecular Weight: 411.305

Pharmacophore Features:

Number of bond donors: 1
Number of bond acceptors: 1
Number of atoms different from hydrogen: 20

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Evidence Supporting This Chemical as an Endocrine Disruptor
TEDX List of Potential Endocrine Disruptors

Kester MH, Bulduk S, Tibboel D, Meinl W, Glatt H, Falany CN, Coughtrie MW, Bergman A, Safe SH, Kuiper GG, Schuur AG, Brouwer A, Visser TJ. 2000 . Potent inhibition of estrogen sulfotransferase by hydroxylated PCB metabolites: a novel pathway explaining the estrogenic activity of PCBs. Endocrinology 141(5):1897?1900. DOI: 10.1210/endo.141.5.7530. URL: https://academic.oup.com/endo/article/141/5/1897/2988537.
Moore M, Mustain M, Daniel K, Chen I, Safe S, Zacharewski T, Gillesby B, Joyeux A, Balaguer P. 1997. Antiestrogenic activity of hydroxylated polychlorinated biphenyl congeners identified in human serum. Toxicol Appl Pharmacol 142(1):160-168. DOI: 10.1006/taap.1996.8022. URL: https://www.sciencedirect.com/science/article/pii/S0041008X96980229.
Moore M, Mustain M, Daniel K, Chen I, Safe S, Zacharewski T, Gillesby B, Joyeux A, Balaguer P. 1997. Antiestrogenic activity of hydroxylated polychlorinated biphenyl congeners identified in human serum. Toxicol Appl Pharmacol 142(1):160-168. DOI: 10.1006/taap.1996.8022. URL: https://www.sciencedirect.com/science/article/pii/S0041008X96980229.