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CHEBI:53053 - 1-chloro-2,4,6-trinitrobenzene

Default Structure
ChEBI IDCHEBI:53053
ChEBI Name1-chloro-2,4,6-trinitrobenzene
Stars
DefinitionThe C-nitro compound that is chlorobenzene with three nitro substituents in the 2-, 4- and 6-positions.
Last Modified11 March 2019
SubmitterSteve
DownloadsMolfile
FormulaC6H2ClN3O6
Net Charge0
Average Mass247.550
Monoisotopic Mass246.96321
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C6H2ClN3O6/c7-6-4(9(13)14)1-3(8(11)12)2-5(6)10(15)16/h1-2H
InChIKeyHJRJRUMKQCMYDL-UHFFFAOYSA-N
Wikipedia
Roles Classification
Chemical Role:
explosive  A substance capable of undergoing rapid and highly exothermic decomposition.
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.
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.
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.
ChEBI Ontology
Outgoing Relation(s)
1-chloro-2,4,6-trinitrobenzene (CHEBI:53053) has role allergen (CHEBI:50904)
1-chloro-2,4,6-trinitrobenzene (CHEBI:53053) has role epitope (CHEBI:53000)
1-chloro-2,4,6-trinitrobenzene (CHEBI:53053) has role explosive (CHEBI:63490)
1-chloro-2,4,6-trinitrobenzene (CHEBI:53053) has role hapten (CHEBI:59174)
1-chloro-2,4,6-trinitrobenzene (CHEBI:53053) is a C-nitro compound (CHEBI:35716)
1-chloro-2,4,6-trinitrobenzene (CHEBI:53053) is a monochlorobenzenes (CHEBI:83403)
IUPAC Name 
2-chloro-1,3,5-trinitrobenzene
Synonyms  Source
1-Chloro-2,4,6-trinitrobenzeneChemIDplus
2,4,6-Trinitro-1-chlorobenzeneChemIDplus
2,4,6-TrinitrochlorobenzeneChemIDplus
2-Chloro-1,3,5-trinitrobenzeneChemIDplus
Picryl chlorideChemIDplus
TncbNIST Chemistry WebBook
Manual XrefsDatabases
Picryl_chlorideWikipedia
Registry NumbersSources
Reaxys:1588666Reaxys
Gmelin:241377Gmelin
CAS:88-88-0NIST Chemistry WebBook
CAS:88-88-0ChemIDplus
Citations