Keyword(s): Human Metabolites
Molecule Category Free-form
UNII WDC6Y5J7N7
EPA CompTox DTXSID50867529

Structure

InChI Key MXSPXFPSWIKNOY-UHFFFAOYSA-N
Smiles COC(C)Oc1ccc(CC=C)cc1OC
InChI
InChI=1S/C13H18O3/c1-5-6-11-7-8-12(13(9-11)15-4)16-10(2)14-3/h5,7-10H,1,6H2,2-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H18O3
Molecular Weight 222.13
AlogP 2.79
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 27.69
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 68213-85-4
NORMAN SUSDAT
FDA SRS WDC6Y5J7N7
PubChem 109222
ChemSpider 98211.0