CHEBI:957 - 2,6-dinitrotoluene

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ChEBI Name 2,6-dinitrotoluene
ChEBI ID CHEBI:957
Definition A dinitrotoluene carrying nitro substituents at positions 2 and 6.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information ChemicalBook:CB4904315
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Formula C7H6N2O4
Net Charge 0
Average Mass 182.13350
Monoisotopic Mass 182.03276
InChI InChI=1S/C7H6N2O4/c1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-4H,1H3
InChIKey XTRDKALNCIHHNI-UHFFFAOYSA-N
SMILES Cc1c(cccc1[N+]([O-])=O)[N+]([O-])=O
Roles Classification
Biological Role(s): 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.
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ChEBI Ontology
Outgoing 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 Sources
1-methyl-2,6-dinitrobenzene NIST Chemistry WebBook
2,6-dinitromethylbenzene ChemIDplus
2,6-dinitrotoluene UniProt
2,6-Dinitrotoluene KEGG COMPOUND
2,6-DNT KEGG COMPOUND
Manual Xrefs Databases
C11008 KEGG COMPOUND
CPD-9133 MetaCyc
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Registry Numbers Types Sources
2052046 Reaxys Registry Number Reaxys
606-20-2 CAS Registry Number NIST Chemistry WebBook
606-20-2 CAS Registry Number ChemIDplus
Citation Type Source
22155124 PubMed citation Europe PMC
Last Modified
20 September 2018