Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 7S9M7F9JLT
EPA CompTox DTXSID1066235

Structure

InChI Key OBWFJXLKRAFEDI-UHFFFAOYSA-N
Smiles COC(=O)C#N
InChI
InChI=1S/C3H3NO2/c1-6-3(5)2-4/h1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C3H3N1O2
Molecular Weight 85.02
AlogP -0.32
Hydrogen Bond Acceptor 3.0
Polar Surface Area 50.09
Heavy Atoms 6.0

Cross References

Resources Reference
CAS NUMBER 17640-15-2
NORMAN SUSDAT
FDA SRS 7S9M7F9JLT
PubChem 28660
ChemSpider 26657.0