toluene 2,6-diisocyanate (CHEBI:53557)

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ChEBI Name	toluene 2,6-diisocyanate

ChEBI ID	CHEBI:53557

Definition	A toluene meta-diisocyanate in which the isocyanato groups are at positions 2 and 6 relative to the methyl group on the benzene ring.

Stars	This entity has been manually annotated by the ChEBI Team.

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Formula

C9H6N2O2

Net Charge

Average Mass

174.15610

Monoisotopic Mass

174.04293

InChI

InChI=1S/C9H6N2O2/c1-7-8(10-5-12)3-2-4-9(7)11-6-13/h2-4H,1H3

InChIKey

RUELTTOHQODFPA-UHFFFAOYSA-N

SMILES

Cc1c(cccc1N=C=O)N=C=O

Roles Classification
Biological Role(s):	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. (via toluene meta-diisocyanate ) (via diisocyanate ) 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.

ChEBI Ontology
Outgoing	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	Sources
2,6-Diisocyanato-1-methylbenzene	ChemIDplus
2,6-Diisocyanatotoluene	ChemIDplus
2,6-TDI	ChEBI
2,6-Toluene diisocyanate	ChemIDplus
2-Methyl-meta-phenylene isocyanate	ChemIDplus
Isocyanic acid, 2-methyl-meta-phenylene ester	ChemIDplus
m-Tolylene diisocyanate	ChemIDplus
meta-Tolylene diisocyanate	ChemIDplus
TDI	ChEBI

Last Modified

12 March 2019