Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80985604

Structure

InChI Key OXPGMUSXXXNAOY-UHFFFAOYSA-N
Smiles N#CCCOCC#CCOCOCC#C
InChI
InChI=1/C11H13NO3/c1-2-7-14-11-15-9-4-3-8-13-10-5-6-12/h1H,5,7-11H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H13NO3
Molecular Weight 207.09
AlogP 0.54
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 7.0
Polar Surface Area 51.48
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 66931-81-5
NORMAN SUSDAT
PubChem 3017716