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CHEBI:17484 - benzyl isothiocyanate

ChEBI IDCHEBI:17484
ChEBI Namebenzyl isothiocyanate
Stars
Secondary ChEBI IDsCHEBI:3054, CHEBI:13889, CHEBI:22745
Last Modified12 November 2021
DownloadsMolfile
FormulaC8H7NS
Net Charge0
Average Mass149.218
Monoisotopic Mass149.02992
SMILESS=C=NCc1ccccc1
InChIInChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2
InChIKeyMDKCFLQDBWCQCV-UHFFFAOYSA-N
Roles Classification
Biological Role:
antibacterial drug  A drug used to treat or prevent bacterial infections.
Application:
antibacterial drug  A drug used to treat or prevent bacterial infections.
ChEBI Ontology
Outgoing Relation(s)
benzyl isothiocyanate (CHEBI:17484) has role antibacterial drug (CHEBI:36047)
benzyl isothiocyanate (CHEBI:17484) is a benzenes (CHEBI:22712)
benzyl isothiocyanate (CHEBI:17484) is a isothiocyanate (CHEBI:52221)
IUPAC Name 
(isothiocyanatomethyl)benzene
Synonyms  Source
Benzyl isothiocyanateKEGG COMPOUND
Isothiocyanic acid, benzyl esterNIST Chemistry WebBook
α-isothiocyanatotolueneNIST Chemistry WebBook
BenzylsenfölNIST Chemistry WebBook
UniProt Name  Source
benzyl isothiocyanateUniProt
Manual XrefsDatabases
C03098KEGG COMPOUND
C00007675KNApSAcK
Registry NumbersSources
Beilstein:386135Beilstein
CAS:622-78-6KEGG COMPOUND
CAS:622-78-6ChemIDplus
CAS:622-78-6NIST Chemistry WebBook