Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90920288

Structure

InChI Key CGANALKHURZBBC-UHFFFAOYSA-N
Smiles N#CC(C(=O)OC)C(C)CCC
InChI
InChI=1/C9H15NO2/c1-4-5-7(2)8(6-10)9(11)12-3/h7-8H,4-5H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H15NO2
Molecular Weight 169.11
AlogP 1.74
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 50.09
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 90608-57-4
NORMAN SUSDAT
PubChem 3021710