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CHEBI:17064 - 4-nitroaniline

ChEBI IDCHEBI:17064
ChEBI Name4-nitroaniline
Stars
DefinitionA nitroaniline carrying a nitro group at position 4.
Secondary ChEBI IDsCHEBI:1910, CHEBI:12032, CHEBI:20455, CHEBI:44545
Last Modified13 November 2017
DownloadsMolfile
FormulaC6H6N2O2
Net Charge0
Average Mass138.126
Monoisotopic Mass138.04293
SMILESNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2
InChIKeyTYMLOMAKGOJONV-UHFFFAOYSA-N
Wikipedia
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:
bacterial xenobiotic metabolite  Any bacterial metabolite produced by metabolism of a xenobiotic compound in bacteria.
ChEBI Ontology
Outgoing Relation(s)
4-nitroaniline (CHEBI:17064) has role bacterial xenobiotic metabolite (CHEBI:76976)
4-nitroaniline (CHEBI:17064) is a nitroaniline (CHEBI:25550)
Incoming Relation(s)
N-(p-nitrophenyl)-β-alaninamide (CHEBI:90126) has functional parent 4-nitroaniline (CHEBI:17064)
5-{[4-({hydroxy[(4-nitrophenyl)amino]phosphoryl}methyl)phenyl]amino}-5-oxopentanoic acid (CHEBI:63478) has functional parent 4-nitroaniline (CHEBI:17064)
NS-398 (CHEBI:73458) has functional parent 4-nitroaniline (CHEBI:17064)
IUPAC Name 
4-nitroaniline
Synonyms  Source
4-NitroanilineKEGG COMPOUND
p-NitroanilineKEGG COMPOUND
4-NitrobenzeneamineKEGG COMPOUND
1-amino-4-nitrobenzeneNIST Chemistry WebBook
4-nitranilineNIST Chemistry WebBook
p-aminonitrobenzeneNIST Chemistry WebBook
UniProt Name  Source
4-nitroanilineUniProt
Manual XrefsDatabases
C02126KEGG COMPOUND
C02126KEGG COMPOUND
NITPDBeChem
4-NITROANILINEMetaCyc
4-NitroanilineWikipedia
Registry NumbersSources
Gmelin:27331Gmelin
Reaxys:508690Reaxys
CAS:100-01-6KEGG COMPOUND
CAS:100-01-6ChemIDplus
CAS:100-01-6NIST Chemistry WebBook
Citations