DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:17:11 UTC
Update Date	2025-03-21 18:35:00 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00103435
Frequency	26.3
Structure
Chemical Formula	C₁₂H₉ClN₂O₅
Molecular Mass	296.02
SMILES	O=C(O)c1cc([N+](=O)[O-])c(Cl)cc1NCc1ccco1
InChI Key	RAWJLXMITDQINM-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	benzenoids
Class	benzene and substituted derivatives
Subclass	benzoic acids and derivatives
Direct Parent	nitrobenzoic acids and derivatives
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	1-carboxy-2-haloaromatic compounds 4-halobenzoic acids amino acids aryl chlorides benzoic acids benzoyl derivatives chlorobenzenes furans halobenzoic acids heteroaromatic compounds hydrocarbon derivatives monocarboxylic acids and derivatives nitroaromatic compounds nitrobenzenes organic oxides organic oxoanionic compounds organic oxoazanium compounds organochlorides organooxygen compounds organopnictogen compounds oxacyclic compounds phenylalkylamines propargyl-type 1,3-dipolar organic compounds secondary alkylarylamines vinylogous amides
Substituents	carboxylic acid amino acid or derivatives organochloride benzoyl c-nitro compound organonitrogen compound 1-carboxy-2-haloaromatic compound organoheterocyclic compound nitrobenzene nitroaromatic compound aryl chloride chlorobenzene vinylogous amide halobenzoic acid 4-halobenzoic acid heteroaromatic compound organic 1,3-dipolar compound secondary aliphatic/aromatic amine aryl halide 4-halobenzoic acid or derivatives hydrocarbon derivative halobenzene amine organic hyponitrite furan aromatic heteromonocyclic compound amino acid allyl-type 1,3-dipolar organic compound carboxylic acid derivative organohalogen compound organic nitro compound propargyl-type 1,3-dipolar organic compound organic oxide organopnictogen compound organic oxoazanium benzoic acid halobenzoic acid or derivatives secondary amine oxacycle monocarboxylic acid or derivatives organic oxygen compound phenylalkylamine organic nitrogen compound nitrobenzoate organooxygen compound

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