Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20220586

Structure

InChI Key AYBWQZGGKFGQLB-UHFFFAOYSA-N
Smiles CCOC(=O)CCc1cc(OC)c(OC)c(OC)c1
InChI
InChI=1S/C14H20O5/c1-5-19-13(15)7-6-10-8-11(16-2)14(18-4)12(9-10)17-3/h8-9H,5-7H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H20O5
Molecular Weight 268.13
AlogP 2.21
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 7.0
Polar Surface Area 53.99
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 70311-20-5
NORMAN SUSDAT
PubChem 622665
ChemSpider 540988.0