Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80361484

Structure

InChI Key BRUITYMDHWNCIG-UHFFFAOYSA-N
Smiles CC(C)(C)C1=CC(=CC(=C1)C=O)C(C)(C)C
InChI
InChI=1S/C15H22O/c1-14(2,3)12-7-11(10-16)8-13(9-12)15(4,5)6/h7-10H,1-6H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H22O1
Molecular Weight 218.17
AlogP 4.09
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 17.07
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 17610-00-3
NORMAN SUSDAT
PubChem 1268253
ChemSpider 222345.0