Keyword(s): Human Metabolites
Molecule Category Free-form
UNII N2EH65O7MC
EPA CompTox DTXSID50210773

Structure

InChI Key GZRFAUJVAXSXMI-UHFFFAOYSA-N
Smiles CCCCOC(=O)c1cc(OC)c(OC)c(OC)c1
InChI
InChI=1S/C14H20O5/c1-5-6-7-19-14(15)10-8-11(16-2)13(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 2.67
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 6178-46-7
NORMAN SUSDAT
FDA SRS N2EH65O7MC
PubChem 80316
ChemSpider 72553.0