2,2',3,4',5',6-hexachloro-4-(methylsulfonyl)-1,1'-biphenyl
Synonyms: "2,2',3,4',5',6-hexachloro-4-(methylsulfonyl)-1,1'-biphenyl", "4-methylsulfonyl-2,2',3,4',5',6-hexachlorobiphenyl", "2,2',3,4',5',6-hexachloro-4-(methylsulfonyl)biphenyl", "1,3,4-trichloro-5-methylsulfonyl-2-(2,4,5-trichlorophenyl)benzene".
Source: 2,2',3,4',5',6-hexachloro-4-(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: 1,3,4-trichloro-5-methylsulfonyl-2-(2,4,5-trichlorophenyl)benzene
CAS Number: 116806-76-9
PubChem ID: 119354
InChiKey: KGAUWQDQUNCYKK-UHFFFAOYSA-N
Canonical SMILES: CS(=O)(=O)C1=CC(=C(C(=C1Cl)Cl)C2=CC(=C(C=C2Cl)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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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.