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

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ChEBI Name	2,4-dinitro-1-thiocyanatobenzene

ChEBI ID	CHEBI:53051

Definition	A thiocyanate compound having a 2,4-dinitrophenyl group attached to the sulfur atom.

Stars	This entity has been manually annotated by the ChEBI Team.

Supplier Information

Download	Molfile XML SDF

Formula

C7H3N3O4S

Net Charge

Average Mass

225.18100

Monoisotopic Mass

224.98443

InChI

InChI=1S/C7H3N3O4S/c8-4-15-7-2-1-5(9(11)12)3-6(7)10(13)14/h1-3H

InChIKey

XQDQRCRASHAZBA-UHFFFAOYSA-N

SMILES

[O-][N+](=O)c1ccc(SC#N)c(c1)[N+]([O-])=O

Roles Classification
Biological Role(s):	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	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	Sources
2,4-Dinitro-1-thiocyanobenzene	ChemIDplus
2,4-Dinitro-rhodanbenzol	ChemIDplus
2,4-Dinitrophenyl thiocyanate	ChemIDplus
2,4-Dinitrophenylthiocyanate	ChemIDplus
2,4-Dinitrothiocyanatebenzene	ChemIDplus
2,4-Dinitrothiocyanatobenzene	ChemIDplus
2,4-Dinitrothiocyanobenzene	ChemIDplus
DNTB	ChemIDplus

Last Modified

13 May 2013