Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80215635

Structure

InChI Key YAFMYKFAUNCQPU-UHFFFAOYSA-N
Smiles Clc1ccc(CCBr)cc1
InChI
InChI=1S/C8H8BrCl/c9-6-5-7-1-3-8(10)4-2-7/h1-4H,5-6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H8Br1Cl1
Molecular Weight 217.95
AlogP 3.28
Number of Rotational Bond 2.0
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 6529-53-9
NORMAN SUSDAT
PubChem 23029
ChemSpider 21552.0