Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10939913

Structure

InChI Key PXVGWCYECQPJFN-UHFFFAOYSA-N
Smiles BrC(C=1C=CC=CC1)C(C=2C=CC=CC2)C=3C=CC=CC3
InChI
InChI=1/C20H17Br/c21-20(18-14-8-3-9-15-18)19(16-10-4-1-5-11-16)17-12-6-2-7-13-17/h1-15,19-20H

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H17Br
Molecular Weight 336.05
AlogP 5.95
Number of Rotational Bond 4.0
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 18495-77-7
NORMAN SUSDAT
PubChem 86757