Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60199444

Structure

InChI Key CWSPEOULHKLNOY-UHFFFAOYSA-N
Smiles COC(=O)c1cc(=O)c2c(OCC(O)COc3c4c(=O)cc(oc4ccc3)C(=O)OC)cccc2o1
InChI
InChI=1S/C25H20O11/c1-31-24(29)20-9-14(27)22-16(5-3-7-18(22)35-20)33-11-13(26)12-34-17-6-4-8-19-23(17)15(28)10-21(36-19)25(30)32-2/h3-10,13,26H,11-12H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H20O11
Molecular Weight 496.1
AlogP 2.29
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 151.71
Heavy Atoms 36.0

Cross References

Resources Reference
CAS NUMBER 51471-26-2
NORMAN SUSDAT
PubChem 6452448
ChemSpider 4954881.0