Keyword(s): Human Metabolites
Molecule Category Free-form
UNII N7Z4T25KR8
EPA CompTox DTXSID8071805

Structure

InChI Key YPHUWLXQOBCRNQ-UHFFFAOYSA-N
Smiles COC(=O)CN(C)C=O
InChI
InChI=1S/C5H9NO3/c1-6(4-7)3-5(8)9-2/h4H,3H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H9N1O3
Molecular Weight 131.06
AlogP -0.75
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 46.61
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 68892-06-8
NORMAN SUSDAT
FDA SRS N7Z4T25KR8
PubChem 111692
ChemSpider 100185.0