Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID9068455

Structure

InChI Key MFUCHEKLRHJSFE-UHFFFAOYSA-N
Smiles COc1ccc(C)cc1C(C)(C)C
InChI
InChI=1S/C12H18O/c1-9-6-7-11(13-5)10(8-9)12(2,3)4/h6-8H,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H18O1
Molecular Weight 178.14
AlogP 3.3
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 9.23
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 43109-72-4
NORMAN SUSDAT
PubChem 162067
ChemSpider 142336.0