hexyl isocyanate (CHEBI:59058)

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ChEBI Name	hexyl isocyanate

ChEBI ID	CHEBI:59058

Definition	An isocyanate in which a single isocyanato substituent is located at C-1 of a hexane molecule; found to be immunogenic in guinea pigs.

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

Supplier Information

Download	Molfile XML SDF

Formula

C7H13NO

Net Charge

Average Mass

127.18420

Monoisotopic Mass

127.09971

InChI

InChI=1S/C7H13NO/c1-2-3-4-5-6-8-7-9/h2-6H2,1H3

InChIKey

ANJPRQPHZGHVQB-UHFFFAOYSA-N

SMILES

CCCCCCN=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. immunomodulator Biologically active substance whose activity affects or plays a role in the functioning of the immune system.

Application(s):	immunomodulator Biologically active substance whose activity affects or plays a role in the functioning of the immune system.

ChEBI Ontology
Outgoing	hexyl isocyanate (CHEBI:59058) has role allergen (CHEBI:50904) hexyl isocyanate (CHEBI:59058) has role immunomodulator (CHEBI:50846) hexyl isocyanate (CHEBI:59058) is a isocyanates (CHEBI:53212)

IUPAC Name

1-isocyanatohexane

Last Modified

12 March 2019