Keyword(s): Human Metabolites
Molecule Category Free-form
UNII W8DZ2VY53J
EPA CompTox DTXSID2068052

Structure

InChI Key UCPAOLHXMFSGKT-UHFFFAOYSA-N
Smiles ClC(=O)c1cc(cc(c1)S(=O)(=O)Cl)S(=O)(=O)Cl
InChI
InChI=1S/C7H3Cl3O5S2/c8-7(11)4-1-5(16(9,12)13)3-6(2-4)17(10,14)15/h1-3H

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H3Cl3O5S2
Molecular Weight 335.85
AlogP 1.92
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 3.0
Polar Surface Area 85.35
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 37828-01-6
NORMAN SUSDAT
FDA SRS W8DZ2VY53J
PubChem 169971
ChemSpider 148637.0