Keyword(s): Human Metabolites
Molecule Category Free-form
UNII FX57P965WT
EPA CompTox DTXSID6066608

Structure

InChI Key XEMLEMIOCGLVMR-UHFFFAOYSA-N
Smiles CCOC(=O)c1coc(Cc2ccccc2)c1
InChI
InChI=1S/C14H14O3/c1-2-16-14(15)12-9-13(17-10-12)8-11-6-4-3-5-7-11/h3-7,9-10H,2,8H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H14O3
Molecular Weight 230.09
AlogP 3.05
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 39.44
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 20416-14-2
NORMAN SUSDAT
FDA SRS FX57P965WT
PubChem 88531
ChemSpider 79881.0