Keyword(s): Human Metabolites
Molecule Category Free-form
UNII DZU75P8VY8
EPA CompTox DTXSID30236037

Structure

InChI Key MBVCESWADCIXJN-UHFFFAOYSA-N
Smiles Brc1cc2c(NC(=O)C2=O)cc1
InChI
InChI=1S/C8H4BrNO2/c9-4-1-2-6-5(3-4)7(11)8(12)10-6/h1-3H,(H,10,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H4Br1N1O2
Molecular Weight 224.94
AlogP 1.58
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Polar Surface Area 46.17
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 87-48-9
NORMAN SUSDAT
FDA SRS DZU75P8VY8
PubChem 6889
ChemSpider 6624.0