2,2',3,3',5,5'-hexachlorobiphenyl

Synonyms: "2,3,5,2',3',5'-hexachlorobiphenyl", "2,2',3,3',5,5'-hexachloro-1,1'-biphenyl", "PCB 133"

Source: 2,2',3,3',5,5'-hexachlorobiphenyl is a member of the polychlorinated biphenyls (PCBs), 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: 1,2,5-trichloro-3-(2,3,5-trichlorophenyl)benzene
CAS Number: 35694-04-3
PubChem ID: 37249
InChiKey: AJKLKINFZLWHQE-UHFFFAOYSA-N
Canonical SMILES: C1=C(C=C(C(=C1Cl)Cl)C2=CC(=CC(=C2Cl)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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2D structure (.sdf)
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

Soto AM, Sonnenschein C, Chung KL, Fernandez MF, Olea N, Serrano FO. 1995. The E-SCREEN assay as a tool to identify estrogens: An update on estrogenic environmental pollutants. Environ Health Perspect 103 (Suppl. 7):113-122.