Keyword(s): Human Metabolites
Molecule Category Free-form
UNII K3E387I0BC
EPA CompTox DTXSID1041891

Structure

InChI Key CZZYITDELCSZES-UHFFFAOYSA-N
Smiles C(c1ccccc1)c2ccccc2
InChI
InChI=1S/C13H12/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h1-10H,11H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H12
Molecular Weight 168.09
AlogP 3.28
Number of Rotational Bond 2.0
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 101-81-5
NORMAN SUSDAT
FDA SRS K3E387I0BC
PubChem 7580
ChemSpider 7299.0