2,2',3,4,4',5'-hexachlorobiphenyl

Synonyms: "2,2',3',4,4',5-hexachlorobiphenyl", "PCB 138"

Source: 2,2',3,4,4',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: 1,2,3-trichloro-4-(2,4,5-trichlorophenyl)benzene
CAS Number: 35065-28-2
PubChem ID: 37035
InChiKey: RPUMZMSNLZHIGZ-UHFFFAOYSA-N
Canonical SMILES: C1=CC(=C(C(=C1C2=CC(=C(C=C2Cl)Cl)Cl)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

Downloads

2D structure (.sdf)
3D structure (.sdf)
3D structure (.mol2)
3D structure (.pdb)
3D structure (.pdbqt)

Search Similar molecules

Similarity from: % to %

Toxicological Information

ACToR (Aggregated Computational Toxicology Resource)

CCRIS (Chemical Carcinogenesis Research Information System)

CTD (Comparative Toxicogenomics Database)

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


Bonefeld-Jorgensen EC, Andersen HR, Rasmussen TH, Vinggaard AM. 2001. Effect of highly bioaccumulated polychlorinated biphenyl congeners on estrogen and androgen receptor activity. Toxicology 158(3):141-153.
Portigal CL, Cowell SP, Fedoruk MN, Butler CM, Rennie PS, Nelson CC. 2002. Polychlorinated biphenyls interfere with androgen-induced transcriptional activation and hormone binding. Toxicol Appl Pharmacol 179(3):185-194.

External Links

Keywords


2D-structure

3D-structure

Jmol viewer