Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 8L0084U2QR
EPA CompTox DTXSID5062180

Structure

InChI Key PHLYOKFVXIVOJC-UHFFFAOYSA-N
Smiles Oc1ccc2c(Oc3c(ccc(O)c3O)C32OC(=O)c2c3cccc2)c1O
InChI
InChI=1S/C20H12O7/c21-13-7-5-11-17(15(13)23)26-18-12(6-8-14(22)16(18)24)20(11)10-4-2-1-3-9(10)19(25)27-20/h1-8,21-24H

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H12O7
Molecular Weight 364.06
AlogP 3.08
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 4.0
Polar Surface Area 116.45
Heavy Atoms 27.0

Cross References

Resources Reference
CAS NUMBER 2103-64-2
NORMAN SUSDAT
FDA SRS 8L0084U2QR
PubChem 73685
ChemSpider 66334.0