Keyword(s): Human Metabolites
Molecule Category Free-form
UNII EWY6H8D4L5
EPA CompTox DTXSID4060494

Structure

InChI Key NZHXEWZGTQSYJM-UHFFFAOYSA-N
Smiles BrC(c1ccccc1)(c1ccccc1)c1ccccc1
InChI
InChI=1S/C19H15Br/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H15Br1
Molecular Weight 322.04
AlogP 5.37
Number of Rotational Bond 3.0
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 596-43-0
NORMAN SUSDAT
FDA SRS EWY6H8D4L5
PubChem 11692
ChemSpider 11200.0