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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 14:43:15 UTC
Update Date2025-03-25 00:47:38 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02163004
Frequency0.5
Structure
Chemical FormulaC12H15ClO8S
Molecular Mass354.0176
SMILESO=C(CCC(O)Cc1ccc(O)cc1Cl)OCOS(=O)(=O)O
InChI KeyMVVHYSKIDVTWNK-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassbenzenoids
Classphenols
Subclass halophenols
Direct Parent halophenols
Geometric Descriptor aromatic homomonocyclic compounds
Alternative Parents
  • 1-hydroxy-2-unsubstituted benzenoids
  • alkyl sulfates
  • aryl chlorides
  • carbonyl compounds
  • carboxylic acid esters
  • chlorobenzenes
  • fatty acid esters
  • hydrocarbon derivatives
  • m-chlorophenols
  • monocarboxylic acids and derivatives
  • organic oxides
  • organochlorides
  • secondary alcohols
  • sulfuric acid monoesters
    • Substituents
  • fatty acyl
  • monocyclic benzene moiety
  • sulfuric acid monoester
  • carbonyl group
  • organochloride
  • 1-hydroxy-2-unsubstituted benzenoid
  • carboxylic acid derivative
  • organohalogen compound
  • organic oxide
  • alkyl sulfate
  • aryl chloride
  • chlorobenzene
  • alcohol
  • 3-halophenol
  • 3-chlorophenol
  • organic sulfuric acid or derivatives
  • aryl halide
  • aromatic homomonocyclic compound
  • fatty acid ester
  • monocarboxylic acid or derivatives
  • organic oxygen compound
  • carboxylic acid ester
  • secondary alcohol
  • sulfate-ester
  • hydrocarbon derivative
  • halobenzene
  • sulfuric acid ester
  • organooxygen compound