Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 4985FOI82L
EPA CompTox DTXSID60224008

Structure

InChI Key OCSUTLAGNPKGPM-UHFFFAOYSA-N
Smiles CN(C(=O)C(=C)C)C(=O)C(=C)C
InChI
InChI=1S/C9H13NO2/c1-6(2)8(11)10(5)9(12)7(3)4/h1,3H2,2,4-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H13N1O2
Molecular Weight 167.09
AlogP 1.12
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 37.38
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 7370-84-5
NORMAN SUSDAT
FDA SRS 4985FOI82L
PubChem 81838
ChemSpider 73847.0