Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50881109

Structure

InChI Key BUQBQEYUVAKJQK-UHFFFAOYSA-N
Smiles BrC1=CC=C(OC=2C=CC=CC2Br)C=C1Br
InChI
InChI=1/C12H7Br3O/c13-9-6-5-8(7-11(9)15)16-12-4-2-1-3-10(12)14/h1-7H

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H7Br3O
Molecular Weight 403.8
AlogP 5.77
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 9.23
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 49690-94-0
NORMAN SUSDAT
PubChem 39506