Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 7V9MBL2263
EPA CompTox DTXSID9042172

Structure

InChI Key NTHGWXIWFHGPLK-UHFFFAOYSA-N
Smiles COP(=S)(OC)SCC(=O)N1CCOCC1
InChI
InChI=1S/C8H16NO4PS2/c1-11-14(15,12-2)16-7-8(10)9-3-5-13-6-4-9/h3-7H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H16N1O4P1S2
Molecular Weight 285.03
AlogP 1.1
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 5.0
Polar Surface Area 48.0
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 144-41-2
NORMAN SUSDAT
FDA SRS 7V9MBL2263
PubChem 8952
ChemSpider 8608.0