Keyword(s): Human Metabolites
Molecule Category Free-form
UNII DC63Z5S1UP
EPA CompTox DTXSID3075254

Structure

InChI Key LUBXLGUQZVKOFP-UHFFFAOYSA-N
Smiles c1ccc(cc1)c1c2ccccc2cc2ccccc12
InChI
InChI=1S/C20H14/c1-2-8-15(9-3-1)20-18-12-6-4-10-16(18)14-17-11-5-7-13-19(17)20/h1-14H

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H14
Molecular Weight 254.11
AlogP 5.66
Number of Rotational Bond 1.0
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 602-55-1
NORMAN SUSDAT
FDA SRS DC63Z5S1UP
PubChem 11766
ChemSpider 11273.0