Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 3329OQJ0YC
EPA CompTox DTXSID2041595

Structure

InChI Key GDTZUQIYUMGJRT-UHFFFAOYSA-N
Smiles COCCNC(=O)CSP(=S)(OC)OC
InChI
InChI=1S/C7H16NO4PS2/c1-10-5-4-8-7(9)6-15-13(14,11-2)12-3/h4-6H2,1-3H3,(H,8,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H16NO4PS2
Molecular Weight 273.03
AlogP 1.84
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 60.28
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 919-76-6
NORMAN SUSDAT
FDA SRS 3329OQJ0YC
PubChem 13525
ChemSpider 12937.0