Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 6A64N945D8
EPA CompTox DTXSID1065425

Structure

InChI Key WXKCRCGKCOKJEF-UHFFFAOYSA-N
Smiles C=CCOC(=O)CC#N
InChI
InChI=1S/C6H7NO2/c1-2-5-9-6(8)3-4-7/h2H,1,3,5H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H7N1O2
Molecular Weight 125.05
AlogP 0.63
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 50.09
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 13361-32-5
NORMAN SUSDAT
FDA SRS 6A64N945D8
PubChem 25919
ChemSpider 24148.0