Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00931587

Structure

InChI Key MKRMMZVJLMWNKE-UHFFFAOYSA-N
Smiles N#CCC=COC(=O)C
InChI
InChI=1/C6H7NO2/c1-6(8)9-5-3-2-4-7/h3,5H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H7NO2
Molecular Weight 125.05
AlogP 0.98
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 50.09
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 14268-54-3
NORMAN SUSDAT
PubChem 71435131