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InChI=1S/CH4O/c1-2/h2H,1H3
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> Main
CHEBI:85098 - ethyl isothiocyanate
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ChEBI Ontology
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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.
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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
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