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

Structure

InChI Key GBBHZWUDKSMEOG-UHFFFAOYSA-N
Smiles BrC1=CC=C2OC3=C(Br)C(Br)=CC=C3C2=C1
InChI
InChI=1S/C12H5Br3O/c13-6-1-4-10-8(5-6)7-2-3-9(14)11(15)12(7)16-10/h1-5H

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H5Br3O1
Molecular Weight 401.79
AlogP 5.87
Hydrogen Bond Acceptor 1.0
Polar Surface Area 13.14
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 103456-41-3
NORMAN SUSDAT