Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90234231

Structure

InChI Key WCSDJPCZARJMHN-UHFFFAOYSA-N
Smiles Oc1c(Cl)c(Br)c(Cl)cc1Cl
InChI
InChI=1S/C6H2BrCl3O/c7-4-2(8)1-3(9)6(11)5(4)10/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 85117-86-8
NORMAN SUSDAT
PubChem 3020367
ChemSpider 2287281.0