Keyword(s): Human Metabolites
Molecule Category Free-form
UNII WJ1G5X2V0V
EPA CompTox DTXSID70168883

Structure

InChI Key QUHIUAFQBFDMIQ-UHFFFAOYSA-N
Smiles Cc1cc(cc(C)c1)c1ccccc1
InChI
InChI=1S/C14H14/c1-11-8-12(2)10-14(9-11)13-6-4-3-5-7-13/h3-10H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H14
Molecular Weight 182.11
AlogP 3.97
Number of Rotational Bond 1.0
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 17057-88-4
NORMAN SUSDAT
FDA SRS WJ1G5X2V0V
PubChem 86927
ChemSpider 78418.0