Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Z6K9VEQ4RS
EPA CompTox DTXSID20220521

Structure

InChI Key GXTJYNIKOLTVNC-UHFFFAOYSA-N
Smiles Clc1cc(ccc1)C(Br)Br
InChI
InChI=1S/C7H5Br2Cl/c8-7(9)5-2-1-3-6(10)4-5/h1-4,7H

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H5Br2Cl1
Molecular Weight 281.84
AlogP 4.13
Number of Rotational Bond 1.0
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 70288-97-0
NORMAN SUSDAT
FDA SRS Z6K9VEQ4RS
PubChem 96715
ChemSpider 87321.0