Keyword(s): Human Metabolites
Molecule Category Free-form
UNII A3692NGE8J
EPA CompTox DTXSID30179197

Structure

InChI Key OGOYZCQQQFAGRI-UHFFFAOYSA-N
Smiles C=Cc1c2ccccc2cc2ccccc12
InChI
InChI=1S/C16H12/c1-2-14-15-9-5-3-7-12(15)11-13-8-4-6-10-16(13)14/h2-11H,1H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H12
Molecular Weight 204.09
AlogP 4.64
Number of Rotational Bond 1.0
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 2444-68-0
NORMAN SUSDAT
FDA SRS A3692NGE8J
PubChem 17125
ChemSpider 16209.0