Keyword(s): Human Metabolites
Molecule Category Free-form
UNII JMA5THP22N
EPA CompTox DTXSID30219365

Structure

InChI Key ZRKHWLRSNPTLPH-UHFFFAOYSA-N
Smiles CCCC(=O)Oc1c2oc(c(O)c(=O)c2c(O)cc1OC)c1ccc(OC)cc1
InChI
InChI=1S/C21H20O8/c1-4-5-15(23)28-20-14(27-3)10-13(22)16-17(24)18(25)19(29-21(16)20)11-6-8-12(26-2)9-7-11/h6-10,22,25H,4-5H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H20O8
Molecular Weight 400.12
AlogP 3.59
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 115.43
Heavy Atoms 29.0

Cross References

Resources Reference
CAS NUMBER 69306-85-0
NORMAN SUSDAT
FDA SRS JMA5THP22N
PubChem 5384810
ChemSpider 4532054.0