DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:53:43 UTC
Update Date	2025-03-21 18:03:57 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00047501
Frequency	70.1
Structure
Chemical Formula	C₉H₁₁ClN₂O₄S
Molecular Mass	278.0128
SMILES	CCNc1cc(Cl)c(S(N)(=O)=O)cc1C(=O)O
InChI Key	ZLSPNNOZVMIEBO-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	benzenoids
Class	benzene and substituted derivatives
Subclass	benzenesulfonamides
Direct Parent	benzenesulfonamides
Geometric Descriptor	aromatic homomonocyclic compounds
Alternative Parents	1-carboxy-2-haloaromatic compounds 4-halobenzoic acids amino acids aminosulfonyl compounds aryl chlorides benzenesulfonyl compounds benzoic acids benzoyl derivatives chlorobenzenes halobenzoic acids hydrocarbon derivatives monocarboxylic acids and derivatives organic oxides organochlorides organooxygen compounds organopnictogen compounds organosulfonamides phenylalkylamines secondary alkylarylamines vinylogous amides
Substituents	organosulfonic acid or derivatives carboxylic acid amino acid or derivatives amino acid organochloride benzoyl organosulfur compound carboxylic acid derivative organohalogen compound organosulfonic acid amide organic oxide organonitrogen compound organopnictogen compound 1-carboxy-2-haloaromatic compound benzoic acid benzenesulfonyl group aryl chloride chlorobenzene vinylogous amide halobenzoic acid benzenesulfonamide 4-halobenzoic acid aminosulfonyl compound benzoic acid or derivatives halobenzoic acid or derivatives secondary amine secondary aliphatic/aromatic amine aryl halide 4-halobenzoic acid or derivatives aromatic homomonocyclic compound monocarboxylic acid or derivatives sulfonyl organic oxygen compound organic sulfonic acid or derivatives phenylalkylamine hydrocarbon derivative organic nitrogen compound halobenzene amine organooxygen compound

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