Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60221370

Structure

InChI Key CENWGMGAFRZWTJ-UHFFFAOYSA-N
Smiles Cc1cc(C)c(cc1)C(=O)C1CC1
InChI
InChI=1S/C12H14O/c1-8-3-6-11(9(2)7-8)12(13)10-4-5-10/h3,6-7,10H,4-5H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H14O1
Molecular Weight 174.1
AlogP 2.9
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 17.07
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 71172-79-7
NORMAN SUSDAT
PubChem 96396
ChemSpider 87019.0