Keyword(s): Human Metabolites
Molecule Category Free-form
UNII UK4C618C8T
EPA CompTox DTXSID9045849

Structure

InChI Key ZDASUJMDVPTNTF-UHFFFAOYSA-N
Smiles Oc1c(Br)cc(Br)c2cccnc12
InChI
InChI=1S/C9H5Br2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H5Br2N1O1
Molecular Weight 300.87
AlogP 3.47
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Polar Surface Area 33.12
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 521-74-4
NORMAN SUSDAT
FDA SRS UK4C618C8T
PubChem 2453
ChemSpider 2359.0