Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10198604

Structure

InChI Key SBSJXPIUKNBZND-UHFFFAOYSA-N
Smiles Clc1cc2Oc3cc(Br)c(Br)cc3Oc2cc1Cl
InChI
InChI=1S/C12H4Br2Cl2O2/c13-5-1-9-10(2-6(5)14)18-12-4-8(16)7(15)3-11(12)17-9/h1-4H

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H4Br2Cl2O2
Molecular Weight 407.8
AlogP 6.42
Hydrogen Bond Acceptor 2.0
Polar Surface Area 18.46
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 50585-40-5
NORMAN SUSDAT
PubChem 39728
ChemSpider 36325.0