Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70191474

Structure

InChI Key OSNMRWURXNWCGA-UHFFFAOYSA-N
Smiles COc1cc(OC)c(C)cc1
InChI
InChI=1S/C9H12O2/c1-7-4-5-8(10-2)6-9(7)11-3/h4-6H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H12O2
Molecular Weight 152.08
AlogP 2.01
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 18.46
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 38064-90-3
NORMAN SUSDAT
PubChem 96403
ChemSpider 87026.0