2,2',3,5',6-pentachlorobiphenyl

Synonyms: "PCB-95","PCB 95", "2,3,6,2',5'-pentachlorobiphenyl", "1,2,4-trichloro-3-(2,5-dichlorophenyl)benzene", "PCB No. 95", "2,5,2',3',6'-pentachlorobiphenyl", "2,2',3,5',6-pentachloro-1,1'-biphenyl".

Source: 2,2',3,5',6-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: 1,2,4-trichloro-3-(2,5-dichlorophenyl)benzene
CAS Number: 38379-99-6
PubChem ID: 38012
InChiKey: GXNNLIMMEXHBKV-UHFFFAOYSA-N
Canonical SMILES: C1=CC(=C(C=C1Cl)C2=C(C=CC(=C2Cl)Cl)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)

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.
Yang D, Kim KH, Phimister A, Bachstetter AD, Ward TR, Stackman RW, Mervis RF, Wisniewski AB, Klein SL, Kodavanti PR, Anderson KA, Wayman G, Pessah IN, Lein PJ. 2009. Developmental exposure to polychlorinated biphenyls interferes with experience-dependent dendritic plasticity and ryanodine receptor expression in weanling rats. Environ Health Perspect 117(3):426-435. DOI: 10.1289/ehp.11771. URL: https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2661913/.

External Links

2D-structure

3D-structure