Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 73KMT7R64H
EPA CompTox DTXSID20197325

Structure

InChI Key RIGYMJVFEJNCKD-UHFFFAOYSA-N
Smiles COc1c(OC)cc(cc1)c1c(OC)c(=O)c2c(O)c(OC)c(OC)cc2o1
InChI
InChI=1S/C20H20O8/c1-23-11-7-6-10(8-12(11)24-2)18-20(27-5)17(22)15-13(28-18)9-14(25-3)19(26-4)16(15)21/h6-9,21H,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H20O8
Molecular Weight 388.12
AlogP 3.21
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 96.59
Heavy Atoms 28.0

Cross References

Resources Reference
CAS NUMBER 479-90-3
NORMAN SUSDAT
FDA SRS 73KMT7R64H
PubChem 5320351
ChemSpider 4478461.0