Keyword(s): Human Metabolites
Molecule Category Free-form
UNII P74P5JKU2T
EPA CompTox DTXSID40200209

Structure

InChI Key BYZWKIOOOBNGRO-UHFFFAOYSA-N
Smiles CCOC(=O)C(C)(C)Oc1ccc(C=C)cc1
InChI
InChI=1S/C14H18O3/c1-5-11-7-9-12(10-8-11)17-14(3,4)13(15)16-6-2/h5,7-10H,1,6H2,2-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H18O3
Molecular Weight 234.13
AlogP 3.05
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 35.53
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 52179-09-6
NORMAN SUSDAT
FDA SRS P74P5JKU2T
PubChem 104107
ChemSpider 93992.0