Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 27Y1FYY1BV
EPA CompTox DTXSID001020035

Structure

InChI Key GITGIBUELGTBSG-WAYWQWQTSA-N
Smiles CCOC(=O)CCC=C/CC
InChI
InChI=1/C9H16O2/c1-3-5-6-7-8-9(10)11-4-2/h5-6H,3-4,7-8H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H16O2
Molecular Weight 156.12
AlogP 2.3
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 26.3
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 39924-27-1
NORMAN SUSDAT
FDA SRS 27Y1FYY1BV