Keyword(s): Human Metabolites
Molecule Category Free-form
UNII U945161N18
EPA CompTox DTXSID60184491

Structure

InChI Key YZZBROGKUWYQOL-UHFFFAOYSA-N
Smiles N1=C(OC(=C1CC)C)C
InChI
InChI=1/C7H11NO/c1-4-7-5(2)9-6(3)8-7/h4H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H11NO
Molecular Weight 125.08
AlogP 1.85
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 26.03
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 30408-61-8
NORMAN SUSDAT
FDA SRS U945161N18
PubChem 121694