Keyword(s): Human Metabolites
Molecule Category Free-form
UNII XJ3WUR5LXN
EPA CompTox DTXSID5064625

Structure

InChI Key ITCZEZQMUWEPQP-UHFFFAOYSA-N
Smiles N#CC(=C)C(=O)OCC=C
InChI
InChI=1/C7H7NO2/c1-3-4-10-7(9)6(2)5-8/h3H,1-2,4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H7NO2
Molecular Weight 137.05
AlogP 0.8
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 50.09
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 7324-02-9
NORMAN SUSDAT
FDA SRS XJ3WUR5LXN
PubChem 81757