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CHEBI:34107 - 1-nitropyrene

ChEBI IDCHEBI:34107
ChEBI Name1-nitropyrene
Stars
DefinitionA nitroarene that is pyrene substituted at the 1-position by a nitro group. A by-product of combustion, it is the predominant nitrated polycyclic aromatic hydrocarbon emitted in a diesel engine.
Secondary ChEBI IDCHEBI:76262
Last Modified24 March 2014
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC16H9NO2
Net Charge0
Average Mass247.253
Monoisotopic Mass247.06333
SMILESO=[N+]([O-])c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C16H9NO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H
InChIKeyALRLPDGCPYIVHP-UHFFFAOYSA-N
Wikipedia
Roles Classification
Biological Role:
carcinogenic agent  A role played by a chemical compound which is known to induce a process of carcinogenesis by corrupting normal cellular pathways, leading to the acquistion of tumoral capabilities.
ChEBI Ontology
Outgoing Relation(s)
1-nitropyrene (CHEBI:34107) has parent hydride pyrene (CHEBI:39106)
1-nitropyrene (CHEBI:34107) has role carcinogenic agent (CHEBI:50903)
1-nitropyrene (CHEBI:34107) is a nitroarene (CHEBI:51132)
IUPAC Name 
1-nitropyrene
Synonyms  Source
1-NitropyreneKEGG COMPOUND
3-NitropyreneChemIDplus
Manual XrefsDatabases
C14421KEGG COMPOUND
1-NitropyreneWikipedia
Registry NumbersSources
Reaxys:1882811Reaxys
CAS:5522-43-0KEGG COMPOUND
CAS:5522-43-0ChemIDplus
Citations