2,3,4,4',5-pentachlorobiphenyl

Synonyms: "2,3,4,5,4'-pentachloro-biphenyl", "PCB 114"

Source: 2,3,4,4',5-pentachlorobiphenyl is a member of the polychlorinated biphenyl (PCB), 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: 1,2,3,4-tetrachloro-5-(4-chlorophenyl)benzene
CAS Number: 74472-37-0
PubChem ID: 53036
InChiKey: SXZSFWHOSHAKMN-UHFFFAOYSA-N
Canonical SMILES: C1=CC(=CC=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl

Structural Properties:

Molecular Formula: C₁₂H₅Cl₅
Molecular Weight: 326.433

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

Krishnan V, Safe S. 1993. Polychlorinated biphenyls (PCBs), dibenzo-p-dioxins (PCDDs), and dibenzofurans (PCDFs) as antiestrogens in MCF-7 human breast cancer cells: quantitative structure-activity relationships. Toxicol Appl Pharmacol 120(1):55-61.