Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0067682

Structure

InChI Key IISGAJPGMKEIAZ-UHFFFAOYSA-N
Smiles CCOC(COc1ccccc1)OCC
InChI
InChI=1S/C12H18O3/c1-3-13-12(14-4-2)10-15-11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H18O3
Molecular Weight 210.13
AlogP 2.46
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 27.69
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 32438-31-6
NORMAN SUSDAT
PubChem 96328
ChemSpider 85207.0