Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Z428QK7RTE
EPA CompTox DTXSID401336583

Structure

InChI Key BOBLSBAZCVBABY-UHFFFAOYSA-N
Smiles C(=CC=Cc1ccccc1)/C=C/c1ccccc1
InChI
InChI=1S/C18H16/c1(5-11-17-13-7-3-8-14-17)2-6-12-18-15-9-4-10-16-18/h1-16H/b2-1+,11-5+,12-6+

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H16
Molecular Weight 232.13
AlogP 4.97
Number of Rotational Bond 4.0
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 17329-15-6
NORMAN SUSDAT
FDA SRS Z428QK7RTE
PubChem 15590
ChemSpider 2989.0