Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7066067

Structure

InChI Key GIJIKFKGLZGENN-UHFFFAOYSA-N
Smiles CCCCOC(=O)Oc1ccc(cc1)C(=O)Oc1ccc(OCC)cc1
InChI
InChI=1S/C20H22O6/c1-3-5-14-24-20(22)26-18-8-6-15(7-9-18)19(21)25-17-12-10-16(11-13-17)23-4-2/h6-13H,3-5,14H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H22O6
Molecular Weight 358.14
AlogP 4.62
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 8.0
Polar Surface Area 71.06
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 16494-24-9
NORMAN SUSDAT
PubChem 85456
ChemSpider 77070.0