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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 00:24:30 UTC
Update Date2025-03-21 18:38:30 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID00121177
Frequency21.4
Structure
Chemical FormulaC8HBrCl2N2O
Molecular Mass289.8649
SMILESN#Cc1c(O)c(Br)c(Cl)c(C#N)c1Cl
InChI KeyLTBRUBWKEBAMIW-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassbenzenoids
Classbenzene and substituted derivatives
Subclass halobenzenes
Direct Parent dichlorobenzenes
Geometric Descriptor aromatic homomonocyclic compounds
Alternative Parents
  • aryl bromides
  • aryl chlorides
  • benzonitriles
  • bromobenzenes
  • halophenols
  • hydrocarbon derivatives
  • m-chlorophenols
  • nitriles
  • o-bromophenols
  • organobromides
  • organochlorides
  • organonitrogen compounds
  • organooxygen compounds
  • organopnictogen compounds
    • Substituents
  • nitrile
  • organochloride
  • organohalogen compound
  • 1,3-dichlorobenzene
  • organonitrogen compound
  • organopnictogen compound
  • 2-bromophenol
  • carbonitrile
  • aryl chloride
  • 3-halophenol
  • 3-chlorophenol
  • bromobenzene
  • benzonitrile
  • aryl halide
  • aromatic homomonocyclic compound
  • 2-halophenol
  • organic oxygen compound
  • organobromide
  • phenol
  • hydrocarbon derivative
  • organic nitrogen compound
  • aryl bromide
  • organooxygen compound