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

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 2-amino-4,6-dinitrotoluene
ChEBI ID CHEBI:19452
Definition An amino-nitrotoluene that is 4,6-dinitrotoluene substituted at position 2 by an amino group.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C7H7N3O4
Net Charge 0
Average Mass 197.14820
Monoisotopic Mass 197.04366
InChI InChI=1S/C7H7N3O4/c1-4-6(8)2-5(9(11)12)3-7(4)10(13)14/h2-3H,8H2,1H3
InChIKey IEEJAAUSLQCGJH-UHFFFAOYSA-N
SMILES Cc1c(N)cc(cc1[N+]([O-])=O)[N+]([O-])=O
Roles Classification
Chemical Role(s): explosive
A substance capable of undergoing rapid and highly exothermic decomposition.
Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
Biological Role(s): fungal xenobiotic metabolite
Any fungal metabolite produced by metabolism of a xenobiotic compound in fungi.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 Sources
2,4-Dinitro-6-aminotoluene NIST Chemistry WebBook
2-Adnt NIST Chemistry WebBook
2-Methyl-3,5-dinitrobenzenamine ChemIDplus
3,5-Dinitro-o-toluidine ChemIDplus
Manual Xrefs Databases
C16395 KEGG COMPOUND
CPD-10450 MetaCyc
View more database links
Registry Numbers Types Sources
2377515 Reaxys Registry Number Reaxys
2377515 Beilstein Registry Number ChemIDplus
35572-78-2 CAS Registry Number ChemIDplus
35572-78-2 CAS Registry Number NIST Chemistry WebBook
Citations Waiting for Citations Types Sources
16059748 PubMed citation Europe PMC
17990167 PubMed citation Europe PMC
20219247 PubMed citation Europe PMC
23983501 PubMed citation Europe PMC
Last Modified
12 February 2014