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CHEBI:183103 - 3-hydroxypropyl isothiocyanate

ChEBI IDCHEBI:183103
ChEBI Name3-hydroxypropyl isothiocyanate
Stars
DefinitionAn isothiocyanate that is 1-isothiocyanatopropane substituted by a hydroxy group at position 3.
Last Modified23 November 2021
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC4H7NOS
Net Charge0
Average Mass117.173
Monoisotopic Mass117.02483
SMILESOCCCN=C=S
InChIInChI=1S/C4H7NOS/c6-3-1-2-5-4-7/h6H,1-3H2
InChIKeyHKKOVTXONDHGLP-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Arabidopsis thaliana (ncbitaxon:3702) - PubMed (34356918)
Roles Classification
Biological Role:
Arabidopsis thaliana metabolite  Any plant metabolite that is produced by Arabidopsis thaliana.
ChEBI Ontology
Outgoing Relation(s)
3-hydroxypropyl isothiocyanate (CHEBI:183103) has role Arabidopsis thaliana metabolite (CHEBI:140602)
3-hydroxypropyl isothiocyanate (CHEBI:183103) is a isothiocyanate (CHEBI:52221)
3-hydroxypropyl isothiocyanate (CHEBI:183103) is a primary alcohol (CHEBI:15734)
IUPAC Name 
3-isothiocyanatopropan-1-ol
Synonym  Source
3-isothiocyanato-1-propanolChEBI
UniProt Name  Source
3-hydroxypropyl isothiocyanateUniProt
Manual XrefsDatabases
10493410ChemSpider
Registry NumbersSources
CAS:4404-46-0ChEBI
Citations