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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 14:50:16 UTC
Update Date2025-03-25 00:50:09 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02179095
Frequency0.5
Structure
Chemical FormulaC10H4ClN3OS
Molecular Mass248.9764
SMILESCSc1c(Cl)c(C#N)c(C#N)c(O)c1C#N
InChI KeyDBZXQKDSHWKHJU-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassbenzenoids
Classthiophenols
Subclass thiophenols
Direct Parent thiophenols
Geometric Descriptor aromatic homomonocyclic compounds
Alternative Parents
  • alkylarylthioethers
  • aryl chlorides
  • benzonitriles
  • chlorobenzenes
  • halophenols
  • hydrocarbon derivatives
  • nitriles
  • organochlorides
  • organonitrogen compounds
  • organooxygen compounds
  • organopnictogen compounds
  • p-chlorophenols
  • sulfenyl compounds
  • thiophenol ethers
    • Substituents
  • monocyclic benzene moiety
  • nitrile
  • organochloride
  • alkylarylthioether
  • organosulfur compound
  • organohalogen compound
  • aryl thioether
  • thiophenol
  • 4-halophenol
  • thiophenol ether
  • organonitrogen compound
  • organopnictogen compound
  • carbonitrile
  • aryl chloride
  • chlorobenzene
  • sulfenyl compound
  • 4-chlorophenol
  • benzonitrile
  • aryl halide
  • aromatic homomonocyclic compound
  • organic oxygen compound
  • thioether
  • phenol
  • hydrocarbon derivative
  • organic nitrogen compound
  • halobenzene
  • organooxygen compound