Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40960194

Structure

InChI Key OPJCVJWGOWBMJU-UHFFFAOYSA-N
Smiles N#CCC(C(=O)OC)C
InChI
InChI=1/C6H9NO2/c1-5(3-4-7)6(8)9-2/h5H,3H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H9NO2
Molecular Weight 127.06
AlogP 0.71
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 39585-12-1
NORMAN SUSDAT
PubChem 3016095