EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:53051 - 2,4-dinitro-1-thiocyanatobenzene

ChEBI IDCHEBI:53051
ChEBI Name2,4-dinitro-1-thiocyanatobenzene
Stars
DefinitionA thiocyanate compound having a 2,4-dinitrophenyl group attached to the sulfur atom.
Last Modified13 May 2013
SubmitterSteve
DownloadsMolfile
FormulaC7H3N3O4S
Net Charge0
Average Mass225.185
Monoisotopic Mass224.98443
SMILESN#CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C7H3N3O4S/c8-4-15-7-2-1-5(9(11)12)3-6(7)10(13)14/h1-3H
InChIKeyXQDQRCRASHAZBA-UHFFFAOYSA-N
Roles Classification
Biological Roles:
hapten  Any substance capable of eliciting an immune response only when attached to a large carrier such as a protein. Examples include dinitrophenols; oligosaccharides; peptides; and heavy metals.
tolerogen  A substance that invokes a specific immune non-responsiveness due to its molecular form. If its molecular form is changed, a tolerogen can become an immunogen.
ChEBI Ontology
Outgoing Relation(s)
2,4-dinitro-1-thiocyanatobenzene (CHEBI:53051) has role hapten (CHEBI:59174)
2,4-dinitro-1-thiocyanatobenzene (CHEBI:53051) has role tolerogen (CHEBI:73623)
2,4-dinitro-1-thiocyanatobenzene (CHEBI:53051) is a C-nitro compound (CHEBI:35716)
2,4-dinitro-1-thiocyanatobenzene (CHEBI:53051) is a thiocyanates (CHEBI:26955)
IUPAC Name 
2,4-dinitrophenyl thiocyanate
Synonyms  Source
2,4-DinitrothiocyanatobenzeneChemIDplus
2,4-Dinitro-1-thiocyanobenzeneChemIDplus
2,4-Dinitro-rhodanbenzolChemIDplus
2,4-Dinitrophenyl thiocyanateChemIDplus
2,4-DinitrothiocyanatebenzeneChemIDplus
2,4-DinitrothiocyanobenzeneChemIDplus
Registry NumbersSources
Reaxys:1983292Reaxys
CAS:1594-56-5ChemIDplus
Citations