3,4,4',5-tetrachlorobiphenyl

Synonyms: "1,2,3-trichloro-5-(4-chlorophenyl)benzene", "PCB 81 (3,4,4',5-tetrachlorobiphenyl)", "PCB No. 81", "PCB-81", "3,4,5,4'-tetrachloro-biphenyl", "3,4,4',5-tetrachloro-1,1'-biphenyl", "PCB 81".

Source: 3,4,4',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: 1,2,3-trichloro-5-(4-chlorophenyl)benzene
CAS Number: 70362-50-4
PubChem ID: 51043
InChiKey: BHWVLZJTVIYLIV-UHFFFAOYSA-N
Canonical SMILES: C1=CC(=CC=C1C2=CC(=C(C(=C2)Cl)Cl)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

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


Harris GE, Kiparissis Y, Metcalfe CD. 1994. Assessment of the toxic potential of PCB congener 81 (3,4,4',5-tetrachlorobiphenyl) to fish in relation to other non-ortho-substituted PCB congeners. Environ Toxicol Chem 13(9):1405-1413. DOI: 10.1002/etc.5620130904. URL: http://onlinelibrary.wiley.com/doi/10.1002/etc.5620130904/abstract.

External Links

2D-structure

3D-structure