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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 00:11:24 UTC
Update Date2025-03-21 18:32:08 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID00089331
Frequency31.6
Structure
Chemical FormulaC12H16ClN3O2S
Molecular Mass301.0652
SMILESCNC(=C[N+](=O)[O-])NCCSCc1ccc(Cl)cc1
InChI KeyWKMXOTUBZOTKHN-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassbenzenoids
Classbenzene and substituted derivatives
Subclass halobenzenes
Direct Parent chlorobenzenes
Geometric Descriptor aromatic homomonocyclic compounds
Alternative Parents
  • aryl chlorides
  • c-nitro compounds
  • dialkylamines
  • dialkylthioethers
  • hydrocarbon derivatives
  • organic oxides
  • organic oxoanionic compounds
  • organic oxoazanium compounds
  • organochlorides
  • organopnictogen compounds
  • propargyl-type 1,3-dipolar organic compounds
  • sulfenyl compounds
    • Substituents
  • organochloride
  • allyl-type 1,3-dipolar organic compound
  • organosulfur compound
  • organohalogen compound
  • organic nitro compound
  • propargyl-type 1,3-dipolar organic compound
  • organic oxide
  • c-nitro compound
  • organonitrogen compound
  • organopnictogen compound
  • organic oxoazanium
  • aryl chloride
  • chlorobenzene
  • secondary aliphatic amine
  • sulfenyl compound
  • dialkylthioether
  • organic 1,3-dipolar compound
  • secondary amine
  • aryl halide
  • aromatic homomonocyclic compound
  • organic oxygen compound
  • thioether
  • hydrocarbon derivative
  • organic nitrogen compound
  • amine
  • organic hyponitrite