Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 38E6XBV79E
EPA CompTox DTXSID10197632

Structure

InChI Key SPLUKWYWJOQKMJ-UHFFFAOYSA-N
Smiles CCOCc1c2OC(=O)c3c(Oc2c(C)c(C(=O)O)c1O)c(C=O)c(O)cc3C
InChI
InChI=1S/C20H18O9/c1-4-27-7-11-15(23)14(19(24)25)9(3)16-18(11)29-20(26)13-8(2)5-12(22)10(6-21)17(13)28-16/h5-6,22-23H,4,7H2,1-3H3,(H,24,25)

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H18O9
Molecular Weight 402.1
AlogP 3.09
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 139.59
Heavy Atoms 29.0

Cross References

Resources Reference
CAS NUMBER 489-49-6
NORMAN SUSDAT
FDA SRS 38E6XBV79E
PubChem 5464155
ChemSpider 4576556.0