Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30198606

Structure

InChI Key IGMWDYQIKLLYQH-UHFFFAOYSA-N
Smiles CCOP(=O)(OCC)OCC#N
InChI
InChI=1S/C6H12NO4P/c1-3-9-12(8,10-4-2)11-6-5-7/h3-4,6H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H12N1O4P1
Molecular Weight 193.05
AlogP 1.71
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 6.0
Polar Surface Area 68.55
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 50586-62-4
NORMAN SUSDAT
PubChem 3016529
ChemSpider 2284463.0