Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 9440R8149U
EPA CompTox DTXSID9034818

Structure

InChI Key VNKBTWQZTQIWDV-UHFFFAOYSA-N
Smiles COP(=O)(OC)SCn1c2ncc(Cl)cc2oc1=O
InChI
InChI=1S/C9H10ClN2O5PS/c1-15-18(14,16-2)19-5-12-8-7(17-9(12)13)3-6(10)4-11-8/h3-4H,5H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H10Cl1N2O5P1S1
Molecular Weight 323.97
AlogP 2.73
Hydrogen Bond Acceptor 8.0
Number of Rotational Bond 5.0
Polar Surface Area 83.56
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 35575-96-3
NORMAN SUSDAT
FDA SRS 9440R8149U
PubChem 71482
ChemSpider 64559.0