Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10164485

Structure

InChI Key HEAXNUZNYDEXFG-UHFFFAOYSA-N
Smiles Cc1c(Br)c(=O)[nH]c(=O)[nH]1
InChI
InChI=1S/C5H5BrN2O2/c1-2-3(6)4(9)8-5(10)7-2/h1H3,(H2,7,8,9,10)

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H5Br1N2O2
Molecular Weight 203.95
AlogP 0.96
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Polar Surface Area 66.24
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 15018-56-1
NORMAN SUSDAT
PubChem 84757
ChemSpider 76355.0