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CHEBI:85098 - ethyl isothiocyanate

ChEBI IDCHEBI:85098
ChEBI Nameethyl isothiocyanate
Stars
DefinitionAn isothiocyanate having an ethyl group attached to the nitrogen.
Last Modified13 September 2017
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC3H5NS
Net Charge0
Average Mass87.147
Monoisotopic Mass87.01427
SMILESCCN=C=S
InChIInChI=1S/C3H5NS/c1-2-4-3-5/h2H2,1H3
InChIKeyHBNYJWAFDZLWRS-UHFFFAOYSA-N
Roles Classification
Biological Role:
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)
ethyl isothiocyanate (CHEBI:85098) has role allergen (CHEBI:50904)
ethyl isothiocyanate (CHEBI:85098) is a isothiocyanate (CHEBI:52221)
IUPAC Name 
isothiocyanatoethane
Synonyms  Source
Isothiocyanic acid, ethyl esterChemIDplus
EITCChEBI
Registry NumbersSources
Reaxys:1737705Reaxys
CAS:542-85-8ChemIDplus
CAS:542-85-8NIST Chemistry WebBook
Citations