Keyword(s): Human Metabolites
Molecule Category Free-form
UNII FO164JM5H5
EPA CompTox DTXSID90188583

Structure

InChI Key QODJHYBESCIPOG-UHFFFAOYSA-N
Smiles CC(=O)Oc1cc(cc(OC(=O)C)c1)C(=O)C
InChI
InChI=1S/C12H12O5/c1-7(13)10-4-11(16-8(2)14)6-12(5-10)17-9(3)15/h4-6H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H12O5
Molecular Weight 236.07
AlogP 1.74
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 3.0
Polar Surface Area 69.67
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 35086-59-0
NORMAN SUSDAT
FDA SRS FO164JM5H5
PubChem 688015
ChemSpider 599510.0