Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20977366

Structure

InChI Key XIYQGENNNXSWPM-UHFFFAOYSA-N
Smiles N#CC(C(=O)OCC)C(C#CCC)C
InChI
InChI=1/C11H15NO2/c1-4-6-7-9(3)10(8-12)11(13)14-5-2/h9-10H,4-5H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H15NO2
Molecular Weight 193.11
AlogP 1.74
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 50.09
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 61791-94-4
NORMAN SUSDAT
PubChem 108572