2,2',3',5',6'-Pentachloro-4-biphenylol

Synonyms: "3-chloro-4-(2,3,5,6-tetrachlorophenyl)phenol", "3-chloro-4-(2,3,5,6-tetrachlorophenyl)phenol", "4-Hydroxy-2,2',3',5',6'-pentachlorobiphenyl", "2,2',3',5',6'-pentachloro[1,1'-biphenyl]-4-ol".

Source: 2,2',3',5',6'-Pentachloro-4-biphenylol belongs to the hydroxylated metabolites of polychlorinated biphenyls (OH-PCBs).

Identifiers:

IUPAC Name: 3-chloro-4-(2,3,5,6-tetrachlorophenyl)phenol
CAS Number: 150304-11-3
PubChem ID: 644182
InChiKey: OAQUWXNGKQXRIX-UHFFFAOYSA-N
Canonical SMILES: C1=CC(=C(C=C1O)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl

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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Connor K, Ramamoorthy K, Moore M, Mustain M, Chen I, Safe S, Zacharewski T, Gillesby B, Joyeux A, Balaguer P. 1997. Hydroxylated polychlorinated biphenyls (PCBs) as estrogens and antiestrogens: Structure-activity relationships. Toxicol Appl Pharmacol 145(1):111-123. DOI: 10.1006/taap.1997.8169. URL: http://www.sciencedirect.com/science/article/pii/S0041008X97981692?via%3Dihub.
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.