Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 3FA7NW80A0
EPA CompTox DTXSID4026050

Structure

InChI Key PJANXHGTPQOBST-VAWYXSNFSA-N
Smiles C(=Cc1ccccc1)/c1ccccc1
InChI
InChI=1S/C14H12/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-12H/b12-11+

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H12
Molecular Weight 180.09
AlogP 3.86
Number of Rotational Bond 2.0
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 103-30-0
NORMAN SUSDAT
FDA SRS 3FA7NW80A0
PubChem 638088
ChemSpider 10287.0