Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60234405

Structure

InChI Key QOKKZXRTROQJFO-UHFFFAOYSA-N
Smiles Cc1cc(CO)cc(c1)C(C)(C)C
InChI
InChI=1S/C12H18O/c1-9-5-10(8-13)7-11(6-9)12(2,3)4/h5-7,13H,8H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H18O1
Molecular Weight 178.14
AlogP 2.78
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 20.23
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 85204-28-0
NORMAN SUSDAT
PubChem 3020537
ChemSpider 2287396.0