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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 14:51:14 UTC
Update Date2025-03-25 00:50:30 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02181354
Frequency0.5
Structure
Chemical FormulaC9H9ClO6S
Molecular Mass279.9808
SMILESO=C(O)CCc1cccc(OS(=O)(=O)O)c1Cl
InChI KeyYTITVQROVFJVMX-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassphenylpropanoids and polyketides
Classphenylpropanoic acids
Subclass phenylpropanoic acids
Direct Parent phenylpropanoic acids
Geometric Descriptor aromatic homomonocyclic compounds
Alternative Parents
  • aryl chlorides
  • carbonyl compounds
  • carboxylic acids
  • chlorobenzenes
  • hydrocarbon derivatives
  • monocarboxylic acids and derivatives
  • organic oxides
  • organochlorides
  • phenoxy compounds
  • phenylsulfates
  • sulfuric acid monoesters
    • Substituents
  • monocyclic benzene moiety
  • sulfuric acid monoester
  • carbonyl group
  • carboxylic acid
  • 3-phenylpropanoic-acid
  • organochloride
  • carboxylic acid derivative
  • organohalogen compound
  • phenylsulfate
  • organic oxide
  • arylsulfate
  • aryl chloride
  • chlorobenzene
  • organic sulfuric acid or derivatives
  • aryl halide
  • aromatic homomonocyclic compound
  • monocarboxylic acid or derivatives
  • organic oxygen compound
  • sulfate-ester
  • hydrocarbon derivative
  • benzenoid
  • halobenzene
  • phenoxy compound
  • sulfuric acid ester
  • organooxygen compound