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CHEBI:19389 - 2,6-diamino-4-nitrotoluene

ChEBI IDCHEBI:19389
ChEBI Name2,6-diamino-4-nitrotoluene
Stars
DefinitionA member of the class of amino-nitrotoluenes that is 2,6-diaminotoluene bearing a nitro substituent at position 4.
Last Modified12 June 2015
DownloadsMolfile
FormulaC7H9N3O2
Net Charge0
Average Mass167.168
Monoisotopic Mass167.06948
SMILESCc1c(N)cc([N+](=O)[O-])cc1N
InChIInChI=1S/C7H9N3O2/c1-4-6(8)2-5(10(11)12)3-7(4)9/h2-3H,8-9H2,1H3
InChIKeySPOWAUDUGZVURQ-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:
xenobiotic metabolite  Any metabolite produced by metabolism of a xenobiotic compound.
ChEBI Ontology
Outgoing Relation(s)
2,6-diamino-4-nitrotoluene (CHEBI:19389) has role xenobiotic metabolite (CHEBI:76206)
2,6-diamino-4-nitrotoluene (CHEBI:19389) is a amino-nitrotoluene (CHEBI:22482)
Synonym  Source
4-Nitro-2,6-toluenediamineChemIDplus
Manual XrefsDatabases
C16397KEGG COMPOUND
Registry NumbersSources
Reaxys:2724113Reaxys
CAS:59229-75-3KEGG COMPOUND
CAS:59229-75-3ChemIDplus