Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30198702

Structure

InChI Key DNNQUDHIAKQKFH-UHFFFAOYSA-N
Smiles CCc1ccc(cc1)C(=O)C1CC1
InChI
InChI=1S/C12H14O/c1-2-9-3-5-10(6-4-9)12(13)11-7-8-11/h3-6,11H,2,7-8H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H14O1
Molecular Weight 174.1
AlogP 2.84
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 17.07
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 50664-71-6
NORMAN SUSDAT
PubChem 96399
ChemSpider 87022.0