Keyword(s): Human Metabolites
Molecule Category Free-form
UNII NCV4LA49RX
EPA CompTox DTXSID70164885

Structure

InChI Key CKRMHETZULBGOC-UHFFFAOYSA-N
Smiles Cc1cc(Cl)cc2c1NC(=O)CS2
InChI
InChI=1S/C9H8ClNOS/c1-5-2-6(10)3-7-9(5)11-8(12)4-13-7/h2-3H,4H2,1H3,(H,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H8Cl1N1O1S1
Molecular Weight 213.0
AlogP 3.34
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Polar Surface Area 32.59
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 15182-83-9
NORMAN SUSDAT
FDA SRS NCV4LA49RX
PubChem 84822
ChemSpider 76431.0