DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:49:43 UTC
Update Date	2025-03-25 00:49:59 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02177910
Frequency	0.5
Structure
Chemical Formula	C₈H₄ClNO₅S
Molecular Mass	260.9499
SMILES	N#Cc1cc(C(=O)O)cc(S(=O)(=O)O)c1Cl
InChI Key	LAMLAICIZGCOEQ-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	benzenoids
Class	benzene and substituted derivatives
Subclass	benzenesulfonic acids and derivatives
Direct Parent	3-sulfobenzoic acids
Geometric Descriptor	aromatic homomonocyclic compounds
Alternative Parents	1-sulfo,2-unsubstituted aromatic compounds 4-halobenzoic acids aryl chlorides arylsulfonic acids and derivatives benzenesulfonyl compounds benzoic acids benzonitriles benzoyl derivatives carboxylic acids chlorobenzenes halobenzoic acids hydrocarbon derivatives monocarboxylic acids and derivatives nitriles organic oxides organochlorides organonitrogen compounds organooxygen compounds organopnictogen compounds organosulfonic acids sulfonyls
Substituents	organosulfonic acid or derivatives nitrile carboxylic acid organochloride organosulfonic acid benzoyl organosulfur compound carboxylic acid derivative organohalogen compound organic oxide organonitrogen compound organopnictogen compound 3-sulfobenzoic acid benzoic acid carbonitrile benzenesulfonyl group aryl chloride chlorobenzene halobenzoic acid 4-halobenzoic acid 1-sulfo,2-unsubstituted aromatic compound benzoic acid or derivatives halobenzoic acid or derivatives benzonitrile aryl halide 4-halobenzoic acid or derivatives aromatic homomonocyclic compound monocarboxylic acid or derivatives sulfonyl organic oxygen compound arylsulfonic acid or derivatives organic sulfonic acid or derivatives hydrocarbon derivative organic nitrogen compound halobenzene organooxygen compound

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