Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 8GKC4X5SP7
EPA CompTox DTXSID70239946

Structure

InChI Key CSYYXSGFVDABMR-UHFFFAOYSA-N
Smiles Clc1cc(Cl)c(CCCBr)cc1
InChI
InChI=1S/C9H9BrCl2/c10-5-1-2-7-3-4-8(11)6-9(7)12/h3-4,6H,1-2,5H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H9Br1Cl2
Molecular Weight 265.93
AlogP 4.32
Number of Rotational Bond 3.0
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 93962-66-4
NORMAN SUSDAT
FDA SRS 8GKC4X5SP7
PubChem 3023063
ChemSpider 2289372.0