Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 51HX85XB38
EPA CompTox DTXSID5041807

Structure

InChI Key TWDJIKFUVRYBJF-UHFFFAOYSA-N
Smiles CCOP(=O)(OCC)SCC(=O)NC(C)(C)C#N
InChI
InChI=1S/C10H19N2O4PS/c1-5-15-17(14,16-6-2)18-7-9(13)12-10(3,4)8-11/h5-7H2,1-4H3,(H,12,13)

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H19N2O4P1S1
Molecular Weight 294.08
AlogP 3.16
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 91.91
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 3734-95-0
NORMAN SUSDAT
FDA SRS 51HX85XB38
PubChem 77322
ChemSpider 69741.0