Keyword(s): Human Metabolites
Molecule Category Free-form
UNII A39HVU28BD
EPA CompTox DTXSID5042118

Structure

InChI Key PUTUPQVEMBRCAG-UHFFFAOYNA-N
Smiles COC(=O)N(C)C(=O)CSP(=S)(C)OC
InChI
InChI=1S/C7H14NO4PS2/c1-8(7(10)11-2)6(9)5-15-13(4,14)12-3/h5H2,1-4H3/t13-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H14N1O4P1S2
Molecular Weight 271.01
AlogP 1.53
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 4.0
Polar Surface Area 55.84
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 29173-31-7
NORMAN SUSDAT
FDA SRS A39HVU28BD
ChemSpider 31737.0