Keyword(s): Human Metabolites
Molecule Category Free-form
UNII S49J39JCE9
EPA CompTox DTXSID3062073

Structure

InChI Key HWWKEEKUMAZJLL-UHFFFAOYSA-N
Smiles Oc1cc(Cl)c(Br)cc1Cl
InChI
InChI=1S/C6H3BrCl2O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H3Br1Cl2O1
Molecular Weight 239.87
AlogP 3.46
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Polar Surface Area 20.23
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 1940-42-7
NORMAN SUSDAT
FDA SRS S49J39JCE9
PubChem 16022
ChemSpider 15214.0