Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10157958

Structure

InChI Key QXTYKQOYAPZQOA-UHFFFAOYSA-N
Smiles Oc1c(Cl)c(Cl)c(Br)cc1Cl
InChI
InChI=1S/C6H2BrCl3O/c7-2-1-3(8)6(11)5(10)4(2)9/h1,11H

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H2Br1Cl3O1
Molecular Weight 273.84
AlogP 4.11
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Polar Surface Area 20.23
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 13311-72-3
NORMAN SUSDAT
PubChem 83331
ChemSpider 75191.0