EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:53557 - toluene 2,6-diisocyanate

Default Structure
ChEBI IDCHEBI:53557
ChEBI Nametoluene 2,6-diisocyanate
Stars
DefinitionA toluene meta-diisocyanate in which the isocyanato groups are at positions 2 and 6 relative to the methyl group on the benzene ring.
Last Modified12 March 2019
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC9H6N2O2
Net Charge0
Average Mass174.159
Monoisotopic Mass174.04293
SMILESCc1c(N=C=O)cccc1N=C=O
InChIInChI=1S/C9H6N2O2/c1-7-8(10-5-12)3-2-4-9(7)11-6-13/h2-4H,1H3
InChIKeyRUELTTOHQODFPA-UHFFFAOYSA-N
Wikipedia
Roles Classification
Biological Roles:
hapten  Any substance capable of eliciting an immune response only when attached to a large carrier such as a protein. Examples include dinitrophenols; oligosaccharides; peptides; and heavy metals.
allergen  A chemical compound, or part thereof, which causes the onset of an allergic reaction by interacting with any of the molecular pathways involved in an allergy.
allergen  A chemical compound, or part thereof, which causes the onset of an allergic reaction by interacting with any of the molecular pathways involved in an allergy.
allergen  A chemical compound, or part thereof, which causes the onset of an allergic reaction by interacting with any of the molecular pathways involved in an allergy.
allergen  A chemical compound, or part thereof, which causes the onset of an allergic reaction by interacting with any of the molecular pathways involved in an allergy.
ChEBI Ontology
Outgoing Relation(s)
toluene 2,6-diisocyanate (CHEBI:53557) has role allergen (CHEBI:50904)
toluene 2,6-diisocyanate (CHEBI:53557) has role hapten (CHEBI:59174)
toluene 2,6-diisocyanate (CHEBI:53557) is a toluene meta-diisocyanate (CHEBI:53555)
IUPAC Name 
1,3-diisocyanato-2-methylbenzene
Synonyms  Source
2,6-Diisocyanato-1-methylbenzeneChemIDplus
2,6-DiisocyanatotolueneChemIDplus
2,6-TDIChEBI
2,6-Toluene diisocyanateChemIDplus
2-Methyl-meta-phenylene isocyanateChemIDplus
Isocyanic acid, 2-methyl-meta-phenylene esterChemIDplus
Manual XrefsDatabases
Toluene_diisocyanateWikipedia
Registry NumbersSources
Reaxys:2211546Reaxys
CAS:91-08-7ChemIDplus
Citations