Keyword(s): Human Metabolites
Molecule Category Free-form
UNII N2G72X091L
EPA CompTox DTXSID0021620

Structure

InChI Key QHDRKFYEGYYIIK-UHFFFAOYSA-N
Smiles CC(C)CC#N
InChI
InChI=1S/C5H9N/c1-5(2)3-4-6/h5H,3H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H9N1
Molecular Weight 83.07
AlogP 1.56
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 23.79
Heavy Atoms 6.0

Cross References

Resources Reference
CAS NUMBER 625-28-5
NORMAN SUSDAT
FDA SRS N2G72X091L
PubChem 12244
ChemSpider 11743.0