CHEBI:85098 - ethyl isothiocyanate

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ChEBI Name ethyl isothiocyanate
ChEBI ID CHEBI:85098
Definition An isothiocyanate having an ethyl group attached to the nitrogen.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C3H5NS
Net Charge 0
Average Mass 87.14400
Monoisotopic Mass 87.01427
InChI InChI=1S/C3H5NS/c1-2-4-3-5/h2H2,1H3
InChIKey HBNYJWAFDZLWRS-UHFFFAOYSA-N
SMILES CCN=C=S
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.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing ethyl isothiocyanate (CHEBI:85098) has role allergen (CHEBI:50904)
ethyl isothiocyanate (CHEBI:85098) is a isothiocyanate (CHEBI:52221)
IUPAC Name
isothiocyanatoethane
Synonyms Sources
EITC ChEBI
Isothiocyanic acid, ethyl ester ChemIDplus
Registry Numbers Types Sources
1737705 Reaxys Registry Number Reaxys
542-85-8 CAS Registry Number ChemIDplus
542-85-8 CAS Registry Number NIST Chemistry WebBook
Citations Waiting for Citations Types Sources
24039128 PubMed citation Europe PMC
25532938 PubMed citation Europe PMC
28295200 PubMed citation Europe PMC
IND44569343 Agricola citation Europe PMC
Last Modified
13 September 2017