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CHEBI:957 - 2,6-dinitrotoluene

Default Structure
ChEBI IDCHEBI:957
ChEBI Name2,6-dinitrotoluene
Stars
DefinitionA dinitrotoluene carrying nitro substituents at positions 2 and 6.
Last Modified20 September 2018
DownloadsMolfile
FormulaC7H6N2O4
Net Charge0
Average Mass182.135
Monoisotopic Mass182.03276
SMILESCc1c([N+](=O)[O-])cccc1[N+](=O)[O-]
InChIInChI=1S/C7H6N2O4/c1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-4H,1H3
InChIKeyXTRDKALNCIHHNI-UHFFFAOYSA-N
Roles Classification
Biological Role:
genotoxin  A role played by a chemical compound to induce direct or indirect DNA damage. Such damage can potentially lead to the formation of a malignant tumour, but DNA damage does not lead inevitably to the creation of cancerous cells.
ChEBI Ontology
Outgoing Relation(s)
2,6-dinitrotoluene (CHEBI:957) has role genotoxin (CHEBI:50902)
2,6-dinitrotoluene (CHEBI:957) is a dinitrotoluene (CHEBI:23822)
IUPAC Name 
2-methyl-1,3-dinitrobenzene
Synonyms  Source
1-methyl-2,6-dinitrobenzeneNIST Chemistry WebBook
2,6-dinitromethylbenzeneChemIDplus
2,6-DinitrotolueneKEGG COMPOUND
2,6-DNTKEGG COMPOUND
UniProt Name  Source
2,6-dinitrotolueneUniProt
Manual XrefsDatabases
C11008KEGG COMPOUND
CPD-9133MetaCyc
Registry NumbersSources
Reaxys:2052046Reaxys
CAS:606-20-2NIST Chemistry WebBook
CAS:606-20-2ChemIDplus
CAS:606-20-2KEGG COMPOUND
Citations