Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 949VN5DH7A
EPA CompTox DTXSID8060614

Structure

InChI Key TURIHPLQSRVWHU-UHFFFAOYSA-N
Smiles c1ccc(cc1)c1cc2ccccc2cc1
InChI
InChI=1S/C16H12/c1-2-6-13(7-3-1)16-11-10-14-8-4-5-9-15(14)12-16/h1-12H

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H12
Molecular Weight 204.09
AlogP 4.51
Number of Rotational Bond 1.0
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 612-94-2
NORMAN SUSDAT
FDA SRS 949VN5DH7A
PubChem 11934
ChemSpider 11440.0