2,3,3',5,5'-pentachlorobiphenyl

Synonyms: "2,3,3',5,5'-pentachlorobiphenyl", "2,3,3',5,5'-pentachloro-1,1'-biphenyl", "1,2,5-trichloro-3-(3,5-dichlorophenyl)benzene", "PCB-111", "PCB 111".

Source: 2,3,3',5,5'-pentachlorobiphenyl 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-(3,5-dichlorophenyl)benzene
CAS Number: 39635-32-0
PubChem ID: 63091
InChiKey: QMUDLTGWHILKHH-UHFFFAOYSA-N
Canonical SMILES: C1=C(C=C(C=C1Cl)Cl)C2=CC(=CC(=C2Cl)Cl)Cl

Structural Properties:

Molecular Formula: C₁₂H₅Cl₅
Molecular Weight: 326.422

Pharmacophore Features:

Number of bond donors: 0
Number of bond acceptors: 0
Number of atoms different from hydrogen: 17

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

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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.