Keyword(s): Human Metabolites
Molecule Category Free-form
UNII VX19C5613T
EPA CompTox DTXSID60200948

Structure

InChI Key UYDSGXAKLVZWIJ-UHFFFAOYSA-N
Smiles CCOC(=O)c1c(OC(=O)C)cccc1
InChI
InChI=1S/C11H12O4/c1-3-14-11(13)9-6-4-5-7-10(9)15-8(2)12/h4-7H,3H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H12O4
Molecular Weight 208.07
AlogP 1.79
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 52.6
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 529-68-0
NORMAN SUSDAT
FDA SRS VX19C5613T
PubChem 10728
ChemSpider 10276.0