Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50145657

Structure

InChI Key HSGAYFKTYSUSKW-UHFFFAOYSA-N
Smiles Clc1cc2c3cc(Br)ccc3oc2c(Cl)c1Cl
InChI
InChI=1S/C12H4BrCl3O/c13-5-1-2-9-6(3-5)7-4-8(14)10(15)11(16)12(7)17-9/h1-4H

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H4Br1Cl3O1
Molecular Weight 347.85
AlogP 6.31
Hydrogen Bond Acceptor 1.0
Polar Surface Area 13.14
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 103124-72-7
NORMAN SUSDAT
PubChem 175927
ChemSpider 153267.0