DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:57:52 UTC
Update Date	2025-03-21 18:05:27 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00057111
Frequency	55.6
Structure
Chemical Formula	C₉H₁₂N₂O₄
Molecular Mass	212.0797
SMILES	CNCC(O)c1ccc(O)c([N+](=O)[O-])c1
InChI Key	YAXADGMVSFXMSJ-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	benzenoids
Class	phenols
Subclass	nitrophenols
Direct Parent	nitrophenols
Geometric Descriptor	aromatic homomonocyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids aromatic alcohols dialkylamines hydrocarbon derivatives nitroaromatic compounds nitrobenzenes organic oxides organic oxoanionic compounds organic oxoazanium compounds organopnictogen compounds propargyl-type 1,3-dipolar organic compounds secondary alcohols
Substituents	aromatic alcohol monocyclic benzene moiety allyl-type 1,3-dipolar organic compound 1-hydroxy-2-unsubstituted benzenoid organic nitro compound propargyl-type 1,3-dipolar organic compound organic oxide c-nitro compound organonitrogen compound organopnictogen compound organic oxoazanium nitrophenol nitrobenzene nitroaromatic compound alcohol secondary aliphatic amine organic 1,3-dipolar compound secondary amine aromatic homomonocyclic compound organic oxygen compound secondary alcohol hydrocarbon derivative organic nitrogen compound organooxygen compound amine organic hyponitrite

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