Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90243222

Structure

InChI Key ROEOJLBNCCSIEG-UHFFFAOYSA-N
Smiles Clc1cc2Oc3ccc(Br)cc3Oc2cc1Cl
InChI
InChI=1S/C12H5BrCl2O2/c13-6-1-2-9-10(3-6)17-12-5-8(15)7(14)4-11(12)16-9/h1-5H

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H5Br1Cl2O2
Molecular Weight 329.88
AlogP 5.65
Hydrogen Bond Acceptor 2.0
Polar Surface Area 18.46
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 97741-74-7
NORMAN SUSDAT
PubChem 175770
ChemSpider 153136.0