Keyword(s): Human Metabolites
Molecule Category Free-form
UNII QFG37BUS5X
EPA CompTox DTXSID40169185

Structure

InChI Key LQJFTZJNDJDCKV-UHFFFAOYSA-N
Smiles COc1cc(cc(OC)c1OC)C(=O)OC(=O)c1cc(OC)c(OC)c(OC)c1
InChI
InChI=1S/C20H22O9/c1-23-13-7-11(8-14(24-2)17(13)27-5)19(21)29-20(22)12-9-15(25-3)18(28-6)16(10-12)26-4/h7-10H,1-6H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H22O9
Molecular Weight 406.13
AlogP 2.74
Hydrogen Bond Acceptor 9.0
Number of Rotational Bond 8.0
Polar Surface Area 98.75
Heavy Atoms 29.0

Cross References

Resources Reference
CAS NUMBER 1719-88-6
NORMAN SUSDAT
FDA SRS QFG37BUS5X
PubChem 74398
ChemSpider 66990.0