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CHEBI:77424 - 4-amino-2,6-dinitrotoluene

ChEBI IDCHEBI:77424
ChEBI Name4-amino-2,6-dinitrotoluene
Stars
DefinitionAn amino-nitrotoluene that is 2,6-dinitrotoluene substituted at position 4 by an amino group.
Secondary ChEBI IDCHEBI:20306
Last Modified23 May 2024
SubmitterSteve
DownloadsMolfile
FormulaC7H7N3O4
Net Charge0
Average Mass197.150
Monoisotopic Mass197.04366
SMILESCc1c([N+](=O)[O-])cc(N)cc1[N+](=O)[O-]
InChIInChI=1S/C7H7N3O4/c1-4-6(9(11)12)2-5(8)3-7(4)10(13)14/h2-3H,8H2,1H3
InChIKeyKQRJATLINVYHEZ-UHFFFAOYSA-N
Roles Classification
Chemical Roles:
explosive  A substance capable of undergoing rapid and highly exothermic decomposition.
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Roles:
fungal xenobiotic metabolite  Any fungal metabolite produced by metabolism of a xenobiotic compound in fungi.
marine metabolite  Any metabolite produced during a metabolic reaction in marine macro- and microorganisms.
ChEBI Ontology
Outgoing Relation(s)
4-amino-2,6-dinitrotoluene (CHEBI:77424) has role explosive (CHEBI:63490)
4-amino-2,6-dinitrotoluene (CHEBI:77424) has role fungal xenobiotic metabolite (CHEBI:76968)
4-amino-2,6-dinitrotoluene (CHEBI:77424) has role marine metabolite (CHEBI:76507)
4-amino-2,6-dinitrotoluene (CHEBI:77424) is a amino-nitrotoluene (CHEBI:22482)
IUPAC Name 
4-methyl-3,5-dinitroaniline
Synonyms  Source
3,5-Dinitro-p-toluidineChemIDplus
3,5-Dinitro-4-methylanilineChemIDplus
4-Methyl-3,5-dinitrobenzenamineChemIDplus
2,6-Dinitro-4-aminotolueneNIST Chemistry WebBook
4-ADNTNIST Chemistry WebBook
NSC 25010NIST Chemistry WebBook
UniProt Name  Source
4-amino-2,6-dinitrotolueneUniProt
Manual XrefsDatabases
c0455UM-BBD
CPD-10455MetaCyc
C16394KEGG COMPOUND
Registry NumbersSources
Reaxys:2462150Reaxys
CAS:19406-51-0ChemIDplus
CAS:19406-51-0NIST Chemistry WebBook
CAS:19406-51-0KEGG COMPOUND
Citations