Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 7WZ96F9HBX
EPA CompTox DTXSID40207293

Structure

InChI Key PYRFUPKTUOWRGF-UHFFFAOYSA-N
Smiles Cc1c(Cl)cc(Cl)c2c1C(=O)CS2
InChI
InChI=1S/C9H6Cl2OS/c1-4-5(10)2-6(11)9-8(4)7(12)3-13-9/h2H,3H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H6Cl2O1S1
Molecular Weight 231.95
AlogP 3.59
Hydrogen Bond Acceptor 2.0
Polar Surface Area 17.07
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 5858-19-5
NORMAN SUSDAT
FDA SRS 7WZ96F9HBX
PubChem 79966
ChemSpider 72231.0