Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70195316

Structure

InChI Key VDJDMWLIQCSQON-UHFFFAOYSA-N
Smiles CC(=O)OCC(=O)c1ccc(OC(=O)C)c(OC(=O)C)c1
InChI
InChI=1S/C14H14O7/c1-8(15)19-7-12(18)11-4-5-13(20-9(2)16)14(6-11)21-10(3)17/h4-6H,7H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H14O7
Molecular Weight 294.07
AlogP 1.28
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 5.0
Polar Surface Area 95.97
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 42529-03-3
NORMAN SUSDAT
PubChem 6451890
ChemSpider 4954339.0