Keyword(s): Human Metabolites
Molecule Category Free-form
UNII CVP070FK35
EPA CompTox DTXSID40870683

Structure

InChI Key IXKFNTFJUHTDNE-UHFFFAOYSA-N
Smiles O=C(OCC)C(C(=O)C)CC=C
InChI
InChI=1/C9H14O3/c1-4-6-8(7(3)10)9(11)12-5-2/h4,8H,1,5-6H2,2-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H14O3
Molecular Weight 170.09
AlogP 1.33
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 43.37
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 610-89-9
NORMAN SUSDAT
FDA SRS CVP070FK35
PubChem 95448