2,2',3,3',4',6-hexachloro-5-(methylsulfonyl)-1,1'-biphenyl

Synonyms: "3-methylsulfonyl-2,2',3',4',5,6-hexachlorobiphenyl", "2,2',3,3',4',6-hexachloro-5-(methylsulfonyl)-1,1'-biphenyl", "1,2,4-trichloro-5-methylsulfonyl-3-(2,3,4-trichlorophenyl)benzene".

Source: 2,2',3,3',4',6-hexachloro-5-(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: 1,2,4-trichloro-5-methylsulfonyl-3-(2,3,4-trichlorophenyl)benzene
CAS Number: 149949-90-6
PubChem ID: 119383
InChiKey: QZNNUEQAOMHGJC-UHFFFAOYSA-N
Canonical SMILES: CS(=O)(=O)C1=CC(=C(C(=C1Cl)C2=C(C(=C(C=C2)Cl)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)
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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.