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CHEBI:19452 - 2-amino-4,6-dinitrotoluene

Default Structure
ChEBI IDCHEBI:19452
ChEBI Name2-amino-4,6-dinitrotoluene
Stars
DefinitionAn amino-nitrotoluene that is 4,6-dinitrotoluene substituted at position 2 by an amino group.
Last Modified23 May 2024
DownloadsMolfile
FormulaC7H7N3O4
Net Charge0
Average Mass197.150
Monoisotopic Mass197.04366
SMILESCc1c(N)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C7H7N3O4/c1-4-6(8)2-5(9(11)12)3-7(4)10(13)14/h2-3H,8H2,1H3
InChIKeyIEEJAAUSLQCGJH-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 Role:
fungal xenobiotic metabolite  Any fungal metabolite produced by metabolism of a xenobiotic compound in fungi.
ChEBI Ontology
Outgoing Relation(s)
2-amino-4,6-dinitrotoluene (CHEBI:19452) has role explosive (CHEBI:63490)
2-amino-4,6-dinitrotoluene (CHEBI:19452) has role fungal xenobiotic metabolite (CHEBI:76968)
2-amino-4,6-dinitrotoluene (CHEBI:19452) is a amino-nitrotoluene (CHEBI:22482)
IUPAC Name 
2-methyl-3,5-dinitroaniline
Synonyms  Source
2,4-Dinitro-6-aminotolueneNIST Chemistry WebBook
2-AdntNIST Chemistry WebBook
2-Methyl-3,5-dinitrobenzenamineChemIDplus
3,5-Dinitro-o-toluidineChemIDplus
UniProt Name  Source
2-amino-4,6-dinitrotolueneUniProt
Manual XrefsDatabases
C16395KEGG COMPOUND
CPD-10450MetaCyc
Registry NumbersSources
Reaxys:2377515Reaxys
CAS:35572-78-2NIST Chemistry WebBook
CAS:35572-78-2KEGG COMPOUND
CAS:35572-78-2ChemIDplus
Citations