Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 7GL6TZ3WGL
EPA CompTox DTXSID7071787

Structure

InChI Key FOMVFPYJDBUIFD-UHFFFAOYSA-N
Smiles Cc1cc(OC(C)(C)C)cc(C)c1
InChI
InChI=1S/C12H18O/c1-9-6-10(2)8-11(7-9)13-12(3,4)5/h6-8H,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H18O1
Molecular Weight 178.14
AlogP 3.48
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 68856-26-8
NORMAN SUSDAT
FDA SRS 7GL6TZ3WGL
PubChem 111660
ChemSpider 100162.0