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

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ChEBI Name	1-chloro-2,4,6-trinitrobenzene

ChEBI ID	CHEBI:53053

Definition	The C-nitro compound that is chlorobenzene with three nitro substituents in the 2-, 4- and 6-positions.

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

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Formula

C6H2ClN3O6

Net Charge

Average Mass

247.55000

Monoisotopic Mass

246.96321

InChI

InChI=1S/C6H2ClN3O6/c7-6-4(9(13)14)1-3(8(11)12)2-5(6)10(15)16/h1-2H

InChIKey

HJRJRUMKQCMYDL-UHFFFAOYSA-N

SMILES

[O-][N+](=O)c1cc(c(Cl)c(c1)[N+]([O-])=O)[N+]([O-])=O

Roles Classification
Chemical Role(s):	explosive A substance capable of undergoing rapid and highly exothermic decomposition.

Biological Role(s):	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. 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.

ChEBI Ontology
Outgoing	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

Last Modified

11 March 2019