Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 3EZY6B6CLY
EPA CompTox DTXSID20207832

Structure

InChI Key SNNHLSHDDGJVDM-UHFFFAOYSA-N
Smiles CCOC(=O)c1cnc(SC)nc1Cl
InChI
InChI=1S/C8H9ClN2O2S/c1-3-13-7(12)5-4-10-8(14-2)11-6(5)9/h4H,3H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H9Cl1N2O2S1
Molecular Weight 232.01
AlogP 2.03
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 3.0
Polar Surface Area 52.08
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 5909-24-0
NORMAN SUSDAT
FDA SRS 3EZY6B6CLY
PubChem 80008
ChemSpider 72263.0