Keyword(s): Human Metabolites
Molecule Category Free-form
UNII FJ76E63KZH
EPA CompTox DTXSID40156737

Structure

InChI Key BZCGGCRVJFWCIW-UHFFFAOYSA-N
Smiles CCOC(=O)COc1c(OC)cccc1
InChI
InChI=1S/C11H14O4/c1-3-14-11(12)8-15-10-7-5-4-6-9(10)13-2/h4-7H,3,8H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H14O4
Molecular Weight 210.09
AlogP 1.64
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 44.76
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 13078-21-2
NORMAN SUSDAT
FDA SRS FJ76E63KZH
PubChem 83114
ChemSpider 74983.0