Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50234232

Structure

InChI Key YBPOUYKRSJRDEC-UHFFFAOYSA-N
Smiles CC(=O)OCC(=O)c1cc(OC(=O)C)c(OC(=O)C)c(OC(=O)C)c1
InChI
InChI=1S/C16H16O9/c1-8(17)22-7-13(21)12-5-14(23-9(2)18)16(25-11(4)20)15(6-12)24-10(3)19/h5-6H,7H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H16O9
Molecular Weight 352.08
AlogP 1.21
Hydrogen Bond Acceptor 9.0
Number of Rotational Bond 6.0
Polar Surface Area 122.27
Heavy Atoms 25.0

Cross References

Resources Reference
CAS NUMBER 85117-87-9
NORMAN SUSDAT
PubChem 97308
ChemSpider 87832.0