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

Structure

InChI Key DGTPXLZCUVCFEH-UHFFFAOYSA-N
Smiles Brc1ccc(cc1Br)c2cc(Br)c(Br)c(Br)c2;BrC1=CC=C(C=C1Br)C1=CC(Br)=C(Br)C(Br)=C1;C1=CC(=C(C=C1C2=CC(=C(C(=C2)Br)Br)Br)Br)Br
InChI
InChI=1S/C12H5Br5/c13-8-2-1-6(3-9(8)14)7-4-10(15)12(17)11(16)5-7/h1-5H

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H5Br5
Molecular Weight 543.63
AlogP 7.17
Number of Rotational Bond 1.0
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 56307-79-0
NORMAN SUSDAT