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CHEBI:53578 - hexamethylene diisocyanate

Default Structure
ChEBI IDCHEBI:53578
ChEBI Namehexamethylene diisocyanate
Stars
DefinitionA diisocyanate compound with the two isocyanates linked by a hexane-1,6-diyl group.
Last Modified12 March 2019
SubmitterSteve
DownloadsMolfile
FormulaC8H12N2O2
Net Charge0
Average Mass168.196
Monoisotopic Mass168.08988
SMILESO=C=NCCCCCCN=C=O
InChIInChI=1S/C8H12N2O2/c11-7-9-5-3-1-2-4-6-10-8-12/h1-6H2
InChIKeyRRAMGCGOFNQTLD-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.
ChEBI Ontology
Outgoing Relation(s)
hexamethylene diisocyanate (CHEBI:53578) has role allergen (CHEBI:50904)
hexamethylene diisocyanate (CHEBI:53578) has role hapten (CHEBI:59174)
hexamethylene diisocyanate (CHEBI:53578) is a diisocyanate (CHEBI:53213)
IUPAC Name 
1,6-diisocyanatohexane
Synonyms  Source
1,6-DiisocyanatohexaneChemIDplus
1,6-Hexamethylene diisocyanateChemIDplus
1,6-Hexanediol diisocyanateChemIDplus
1,6-Hexylene diisocyanateChemIDplus
HDIChemIDplus
Hexamethylene-1,6-diisocyanateChemIDplus
Manual XrefsDatabases
Hexamethylene_diisocyanateWikipedia
Registry NumbersSources
Gmelin:50636Gmelin
Reaxys:956709Reaxys
CAS:822-06-0ChemIDplus
CAS:822-06-0NIST Chemistry WebBook
Citations