Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90194523

Structure

InChI Key NVGJGYZKXBLIKY-UHFFFAOYSA-N
Smiles COC(=O)c1cc(Br)c(O)c(Br)c1
InChI
InChI=1S/C8H6Br2O3/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3,11H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H6Br2O3
Molecular Weight 307.87
AlogP 2.7
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 46.53
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 41727-47-3
NORMAN SUSDAT
PubChem 726975
ChemSpider 634827.0