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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2D structure (.sdf)
3D structure (.sdf)
3D structure (.mol2)
3D structure (.pdb)
3D structure (.pdbqt)

Toxicological Information

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.

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2D-structure

3D-structure