Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10926646

Structure

InChI Key PICTWXAWDCLLKO-UHFFFAOYSA-N
Smiles O=C(OCCCCOC(=O)CC(=O)C)C=C
InChI
InChI=1/C11H16O5/c1-3-10(13)15-6-4-5-7-16-11(14)8-9(2)12/h3H,1,4-8H2,2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H16O5
Molecular Weight 228.1
AlogP 1.02
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 8.0
Polar Surface Area 69.67
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 13025-07-5
NORMAN SUSDAT
PubChem 10421292