Keyword(s): Human Metabolites
Molecule Category Free-form
UNII C6347T8FP1
EPA CompTox DTXSID9059173

Structure

InChI Key KMMHZIBWCXYAAH-UHFFFAOYSA-N
Smiles ClS(=O)(=O)c1ccc(Br)cc1
InChI
InChI=1S/C6H4BrClO2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H4Br1Cl1O2S1
Molecular Weight 253.88
AlogP 2.38
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 34.14
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 98-58-8
NORMAN SUSDAT
FDA SRS C6347T8FP1
PubChem 7396
ChemSpider 7118.0