3,3',4,4',5,5'-hexachlorobiphenyl

Synonyms: "PCB 169", "3,3',4,4',5,5'-hexachlorobiphenyl"

Source: 3,3',4,4',5,5'-hexachlorobiphenyl is a member of the polychlorinated biphenyl (PCB), a group of industrial chemicals used as dielectrics, coolants and lubricants in electrical equipment. PCBs contaminate water by leaching from landfills or other waste deposits.

Identifiers:

IUPAC Name: 1,2,3-trichloro-5-(3,4,5-trichlorophenyl)benzene
CAS Number: 32774-16-6
PubChem ID: 36231
InChiKey: ZHLICBPIXDOFFG-UHFFFAOYSA-N
Canonical SMILES: C1=C(C=C(C(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2)Cl)Cl)Cl

Structural Properties:

Molecular Formula: C₁₂H₄Cl₆
Molecular Weight: 360.878

Pharmacophore Features:

Number of bond donors: 0
Number of bond acceptors: 0
Number of atoms different from hydrogen: 18

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3D structure (.sdf)
3D structure (.mol2)
3D structure (.pdb)
3D structure (.pdbqt)

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

Krishnan V, Safe S. 1993. Polychlorinated biphenyls (PCBs), dibenzo-p-dioxins (PCDDs), and dibenzofurans (PCDFs) as antiestrogens in MCF-7 human breast cancer cells: quantitative structure-activity relationships. Toxicol Appl Pharmacol 120(1):55-61.

Patnode KA, Curtis LR. 1994. 2,2',4,4',5,5'- and 3,3',4,4',5,5'-hexachlorobiphenyl alteration of uterine progesterone and estrogen receptors coincides with embryotoxicity in mink (Mustela vison). Toxicol Appl Pharmacol 127(1):9-18.