Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Q2Q4G4LA34
EPA CompTox DTXSID10188025

Structure

InChI Key QWJRZIUNOYNJIQ-UHFFFAOYSA-N
Smiles CCC(O)(CC)C#N
InChI
InChI=1S/C6H11NO/c1-3-6(8,4-2)5-7/h8H,3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H11N1O1
Molecular Weight 113.08
AlogP 1.06
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 44.02
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 34451-66-6
NORMAN SUSDAT
FDA SRS Q2Q4G4LA34
PubChem 36832
ChemSpider 33804.0