CHEBI:17484 - benzyl isothiocyanate

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name benzyl isothiocyanate
ChEBI ID CHEBI:17484
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:3054, CHEBI:13889, CHEBI:22745
Supplier Information
Download Molfile XML SDF
Formula C8H7NS
Net Charge 0
Average Mass 149.21392
Monoisotopic Mass 149.030
InChI InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2
InChIKey MDKCFLQDBWCQCV-UHFFFAOYSA-N
SMILES S=C=NCc1ccccc1
Roles Classification
Biological Role(s): antibacterial drug
A drug used to treat or prevent bacterial infections.
Application(s): antibacterial drug
A drug used to treat or prevent bacterial infections.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing benzyl isothiocyanate (CHEBI:17484) has role antibacterial drug (CHEBI:36047)
benzyl isothiocyanate (CHEBI:17484) is a isothiocyanate (CHEBI:52221)
IUPAC Name
(isothiocyanatomethyl)benzene
Synonyms Sources
α-isothiocyanatotoluene NIST Chemistry WebBook
Benzyl isothiocyanate KEGG COMPOUND
benzyl isothiocyanate UniProt
Benzylsenföl NIST Chemistry WebBook
Isothiocyanic acid, benzyl ester NIST Chemistry WebBook
Manual Xrefs Databases
C00007675 KNApSAcK
C03098 KEGG COMPOUND
View more database links
Registry Numbers Types Sources
386135 Beilstein Registry Number Beilstein
622-78-6 CAS Registry Number KEGG COMPOUND
622-78-6 CAS Registry Number ChemIDplus
622-78-6 CAS Registry Number NIST Chemistry WebBook
Last Modified
13 November 2017