Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 10NXC4G45Q
EPA CompTox DTXSID8060539

Structure

InChI Key IYDMICQAKLQHLA-UHFFFAOYSA-N
Smiles c1ccc(cc1)c1c2ccccc2ccc1
InChI
InChI=1S/C16H12/c1-2-7-13(8-3-1)16-12-6-10-14-9-4-5-11-15(14)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 605-02-7
NORMAN SUSDAT
FDA SRS 10NXC4G45Q
PubChem 11795
ChemSpider 11302.0