Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 0MO34S09WE
EPA CompTox DTXSID8041612

Structure

InChI Key QAOFKYGUSMPWNY-UHFFFAOYSA-N
Smiles CCOP(=S)(OCC)SCN1N=C(OC)SC1=O
InChI
InChI=1S/C8H15N2O4PS3/c1-4-13-15(16,14-5-2)17-6-10-8(11)18-7(9-10)12-3/h4-6H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H15N2O4PS3
Molecular Weight 329.99
AlogP 2.3
Hydrogen Bond Acceptor 9.0
Number of Rotational Bond 8.0
Polar Surface Area 62.58
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 19691-80-6
NORMAN SUSDAT
FDA SRS 0MO34S09WE
PubChem 88197
ChemSpider 79567.0