Keyword(s): Human Metabolites
Molecule Category Free-form
UNII A473TZ9BQQ
EPA CompTox DTXSID00181767

Structure

InChI Key ZJSYTTGSPQNXKT-UHFFFAOYSA-N
Smiles CCc1cc2c3ccccc3ccc2c2ccccc12
InChI
InChI=1S/C20H16/c1-2-14-13-20-17-9-4-3-7-15(17)11-12-19(20)18-10-6-5-8-16(14)18/h3-13H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H16
Molecular Weight 256.13
AlogP 5.71
Number of Rotational Bond 1.0
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 2732-58-3
NORMAN SUSDAT
FDA SRS A473TZ9BQQ
PubChem 75951
ChemSpider 68454.0