Keyword(s): Human Metabolites
Molecule Category Free-form
UNII ECL9D55WCF
EPA CompTox DTXSID20189361

Structure

InChI Key ROEMZKPINYTSKV-UHFFFAOYSA-N
Smiles COC(=O)c1ccc(OC(C)C)cc1
InChI
InChI=1S/C11H14O3/c1-8(2)14-10-6-4-9(5-7-10)11(12)13-3/h4-8H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H14O3
Molecular Weight 194.09
AlogP 2.26
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 35.53
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 35826-59-6
NORMAN SUSDAT
FDA SRS ECL9D55WCF
PubChem 3015807
ChemSpider 2283871.0