EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:34718 - 1-chloro-2,4-dinitrobenzene

Default Structure
ChEBI IDCHEBI:34718
ChEBI Name1-chloro-2,4-dinitrobenzene
Stars
DefinitionA C-nitro compound that is chlorobenzene carrying a nitro substituent at each of the 2- and 4-positions.
Last Modified19 January 2018
DownloadsMolfile
FormulaC6H3ClN2O4
Net Charge0
Average Mass202.553
Monoisotopic Mass201.97813
SMILESO=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C6H3ClN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H
InChIKeyVYZAHLCBVHPDDF-UHFFFAOYSA-N
Wikipedia
Roles Classification
Biological Roles:
allergen  A chemical compound, or part thereof, which causes the onset of an allergic reaction by interacting with any of the molecular pathways involved in an allergy.
epitope  The biological role played by a material entity when bound by a receptor of the adaptive immune system. Specific site on an antigen to which an antibody binds.
sensitiser  A chemical compound that causes a substantial proportion of exposed people or animals to develop an allergic reaction in normal tissue after repeated exposure to the compound.
ChEBI Ontology
Outgoing Relation(s)
1-chloro-2,4-dinitrobenzene (CHEBI:34718) has role allergen (CHEBI:50904)
1-chloro-2,4-dinitrobenzene (CHEBI:34718) has role epitope (CHEBI:53000)
1-chloro-2,4-dinitrobenzene (CHEBI:34718) has role sensitiser (CHEBI:139492)
1-chloro-2,4-dinitrobenzene (CHEBI:34718) is a C-nitro compound (CHEBI:35716)
1-chloro-2,4-dinitrobenzene (CHEBI:34718) is a monochlorobenzenes (CHEBI:83403)
IUPAC Name 
1-chloro-2,4-dinitrobenzene
Synonyms  Source
1,3-Dinitro-4-chlorobenzeneChemIDplus
1-Chloro-2,4-dinitrobenzeneKEGG COMPOUND
1-Chloro-2,4-dinitrobenzolChemIDplus
2,4-Dinitro-1-chlorobenzeneChemIDplus
2,4-DinitrochlorobenzeneNIST Chemistry WebBook
2,4-Dinitrophenyl chlorideChemIDplus
UniProt Name  Source
1-chloro-2,4-dinitrobenzeneUniProt
Manual XrefsDatabases
2,4-DinitrochlorobenzeneWikipedia
C14397KEGG COMPOUND
Registry NumbersSources
Gmelin:28481Gmelin
Reaxys:613161Reaxys
CAS:97-00-7NIST Chemistry WebBook
CAS:97-00-7ChemIDplus
CAS:97-00-7KEGG COMPOUND
Citations