Keyword(s): Human Metabolites
Molecule Category Free-form
UNII U6N6869C7Z
EPA CompTox DTXSID0042117

Structure

InChI Key KLGMSAOQDHLCOS-UHFFFAOYSA-N
Smiles CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC
InChI
InChI=1S/C10H20NO5PS2/c1-5-14-10(13)11(4)9(12)8-19-17(18,15-6-2)16-7-3/h5-8H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H20N1O5P1S2
Molecular Weight 329.05
AlogP 2.63
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 8.0
Polar Surface Area 65.07
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 2595-54-2
NORMAN SUSDAT
FDA SRS U6N6869C7Z
PubChem 17434
ChemSpider 16491.0