Keyword(s): Human Metabolites
Molecule Category Free-form
UNII KFP6EO4J6P
EPA CompTox DTXSID4060941

Structure

InChI Key NPDIDUXTRAITDE-UHFFFAOYSA-N
Smiles Cc1cc(ccc1)c1ccccc1
InChI
InChI=1S/C13H12/c1-11-6-5-9-13(10-11)12-7-3-2-4-8-12/h2-10H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H12
Molecular Weight 168.09
AlogP 3.66
Number of Rotational Bond 1.0
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 643-93-6
NORMAN SUSDAT
FDA SRS KFP6EO4J6P
PubChem 12564
ChemSpider 12045.0