Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7074325

Structure

InChI Key XXFSYINDUHLBIL-UHFFFAOYSA-N
Smiles CCCCOC(=O)C1=C(C=CC=C1)C(=O)OC
InChI
InChI=1S/C13H16O4/c1-3-4-9-17-13(15)11-8-6-5-7-10(11)12(14)16-2/h5-8H,3-4,9H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H16O4
Molecular Weight 236.1
AlogP 2.43
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 52.6
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 34006-76-3
NORMAN SUSDAT