Keyword(s): Human Metabolites
Molecule Category Free-form
UNII BA2DK6L7WE
EPA CompTox DTXSID60172055

Structure

InChI Key LQVPJLFILJGCEX-UHFFFAOYSA-N
Smiles C1CC(=O)C(C(=O)C1)CCC#N
InChI
InChI=1S/C9H11NO2/c10-6-2-3-7-8(11)4-1-5-9(7)12/h7H,1-5H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H11N1O2
Molecular Weight 165.08
AlogP 1.23
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 57.93
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 1874-85-7
NORMAN SUSDAT
FDA SRS BA2DK6L7WE
PubChem 293640
ChemSpider 234263.0