3-methylsulfonyl-2,3',4',5-tetrachlorobiphenyl

Synonyms: "3-methylsulfonyl-2,3',4',5-tetrachlorobiphenyl", "2,3',4',5-Tetrachloro-3-(methylsulfonyl)biphenyl", "2,5-dichloro-1-(3,4-dichlorophenyl)-3-methylsulfonylbenzene"

Source: 3-methylsulfonyl-2,3',4',5-tetrachlorobiphenyl is one of the methylsulfonyl (MSF) derivatives of polychlorinated biphenyls (PCBs), which are known to be metabolic products of PCBs.

Identifiers:

IUPAC Name: 2,5-dichloro-1-(3,4-dichlorophenyl)-3-methylsulfonylbenzene
CAS Number: 116807-53-5
PubChem ID: 146640
InChiKey: OASFWKBBFHJGDH-UHFFFAOYSA-N
Canonical SMILES: CS(=O)(=O)C1=C(C(=CC(=C1)Cl)C2=CC(=C(C=C2)Cl)Cl)Cl

Structural Properties:

Molecular Formula: C₁₃H₈Cl₄O₂S
Molecular Weight: 370.065

Pharmacophore Features:

Number of bond donors: 0
Number of bond acceptors: 2
Number of atoms different from hydrogen: 20

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

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TEDX List of Potential Endocrine Disruptors

Kato Y, Haraguchi K, Shibahara T, Yumoto S, Masuda Y, Kimura R. 2000. Reduction of serum thyroxine concentrations by methylsulfonyl metabolites of tetra-, penta- and hexachlorinated biphenyls in male Sprague-Dawley rats. Chemosphere 40(9-11):1233-1240. DOI: 10.1016/S0045-6535(99)00374-4. URL: https://www.sciencedirect.com/science/article/pii/S0045653599003744?via%3Dihub.