Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10195315

Structure

InChI Key UYGKCTFMRDCXJL-UHFFFAOYSA-N
Smiles CC(=O)OCC(=O)c1ccc(OC(=O)C)cc1
InChI
InChI=1S/C12H12O5/c1-8(13)16-7-12(15)10-3-5-11(6-4-10)17-9(2)14/h3-6H,7H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H12O5
Molecular Weight 236.07
AlogP 1.36
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 4.0
Polar Surface Area 69.67
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 42528-99-4
NORMAN SUSDAT
PubChem 3016367
ChemSpider 2284323.0