Keyword(s): Human Metabolites
Molecule Category Free-form
UNII F8CEP82QNP
EPA CompTox DTXSID5064417

Structure

InChI Key JJJFUHOGVZWXNQ-UHFFFAOYSA-N
Smiles CCCCOC(=O)C(=C)C#N
InChI
InChI=1S/C8H11NO2/c1-3-4-5-11-8(10)7(2)6-9/h2-5H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H11N1O2
Molecular Weight 153.08
AlogP 1.41
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 50.09
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 6606-65-1
NORMAN SUSDAT
FDA SRS F8CEP82QNP
PubChem 23087
ChemSpider 21607.0