2,2',3,4,5,5'-hexachloro-3'-(methylsulfonyl)-1,1-biphenyl

Synonyms: "2,2',3,4,5,5'-hexachloro-3'-(methylsulfonyl)-1,1-biphenyl","3-methylsulfonyl-2,2',3',4',5,5'-hexachlorobiphenyl", "3'-(methylsulfonyl)-2,2',3,4,5,5'-hexachlorobiphenyl", "1,2,3,4-tetrachloro-5-(2,5-dichloro-3-methylsulfonylphenyl)benzene".

Source: 2,2',3,4,5,5'-hexachloro-3'-(methylsulfonyl)-1,1-biphenyl is one of the methylsulfonyl (MSF) derivatives of polychlorinated biphenyls (PCBs), which are known to be metabolic products of PCBs.

Identifiers:

IUPAC Name: 1,2,3,4-tetrachloro-5-(2,5-dichloro-3-methylsulfonylphenyl)benzene
CAS Number: 104086-18-2
PubChem ID: 115218
InChiKey: NHJGVSCWGWTJEF-UHFFFAOYSA-N
Canonical SMILES: CS(=O)(=O)C1=C(C(=CC(=C1)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl

Structural Properties:

Molecular Formula: C₁₃H₆Cl₆O₂S
Molecular Weight: 438.949

Pharmacophore Features:

Number of bond donors: 0
Number of bond acceptors: 2
Number of atoms different from hydrogen: 22

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3D structure (.mol2)
3D structure (.pdb)
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Evidence Supporting This Chemical as an Endocrine Disruptor
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.