Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID4074776

Structure

InChI Key CVMKCYDBEYHNBM-UHFFFAOYSA-N
Smiles BrC1=CC(OC2=C(Br)C(Br)=C(Br)C(Br)=C2Br)=CC(Br)=C1Br
InChI
InChI=1S/C12H2Br8O/c13-4-1-3(2-5(14)6(4)15)21-12-10(19)8(17)7(16)9(18)11(12)20/h1-2H

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H2Br8O
Molecular Weight 793.36
AlogP 9.58
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 9.23
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 446255-56-7
NORMAN SUSDAT