Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Q3WR3NJ53X
EPA CompTox DTXSID5062635

Structure

InChI Key LOFFYVIZWSPGIT-UHFFFAOYSA-N
Smiles C=CCOC(=O)CC(=C)C(=O)OCC=C
InChI
InChI=1S/C11H14O4/c1-4-6-14-10(12)8-9(3)11(13)15-7-5-2/h4-5H,1-3,6-8H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H14O4
Molecular Weight 210.09
AlogP 1.39
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 7.0
Polar Surface Area 52.6
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 2767-99-9
NORMAN SUSDAT
FDA SRS Q3WR3NJ53X
PubChem 76003
ChemSpider 68502.0