2,2',4,5'-tetrachlorobiphenyl

Synonyms: "2,2',4,5'-TCB", "1,4-dichloro-2-(2,4-dichlorophenyl)benzene"", "2,4,2',5'-tetrachlorobiphenyl", "2,2',4,5'-etrachloro-1,1'-biphenyl", "PCB No. 49", "PCB-49, "PCB 49".

Source: 2,2',4,5'-tetrachlorobiphenyl 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: 1,4-dichloro-2-(2,4-dichlorophenyl)benzene
CAS Number: 41464-40-8
PubChem ID: 38876
InChiKey: ZWPVHELAQPIZHO-UHFFFAOYSA-N
Canonical SMILES: C1=CC(=C(C=C1Cl)Cl)C2=C(C=CC(=C2)Cl)Cl

Structural Properties:

Molecular Formula: C12H6Cl4
Molecular Weight: 291.980

Pharmacophore Features:

Number of bond donors: 0
Number of bond acceptors: 0
Number of atoms different from hydrogen: 16

Downloads

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

Toxicological Information

CTD (Comparative Toxicogenomics Database)

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


Pessah, I. N., L. G. Hansen, T. E. Albertson, C. E. Garner, T. A. Ta, Z. Do, K. H. Kim and P. W. Wong (2006). "Structure-activity relationship for noncoplanar polychlorinated biphenyl congeners toward the ryanodine receptor-Ca2+ channel complex type 1 (RyR1)." Chem Res Toxicol 19(1): 92-101. DOI: 10.1021/tx050196m. URL: http://pubs.acs.org/doi/abs/10.1021/tx050196m.

External Links

2D-structure

3D-structure