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CHEBI:17064 - 4-nitroaniline

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 4-nitroaniline
ChEBI ID CHEBI:17064
Definition A nitroaniline carrying a nitro group at position 4.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:44545, CHEBI:1910, CHEBI:12032, CHEBI:20455
Supplier Information
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Formulae C6H6N2O2
C6H6N2O2
Net Charge 0
Average Mass 138.12400
Monoisotopic Mass 138.043
InChI InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2
InChIKey TYMLOMAKGOJONV-UHFFFAOYSA-N
SMILES Nc1ccc(cc1)[N+]([O-])=O
Roles Classification
Biological Role(s): bacterial xenobiotic metabolite
Any bacterial metabolite produced by metabolism of a xenobiotic compound in bacteria.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 4-nitroaniline (CHEBI:17064) has role bacterial xenobiotic metabolite (CHEBI:76976)
4-nitroaniline (CHEBI:17064) is a nitroaniline (CHEBI:25550)
Incoming 5-{[4-({hydroxy[(4-nitrophenyl)amino]phosphoryl}methyl)phenyl]amino}-5-oxopentanoic acid (CHEBI:63478) has functional parent 4-nitroaniline (CHEBI:17064)
N-(p-nitrophenyl)-β-alaninamide (CHEBI:90126) has functional parent 4-nitroaniline (CHEBI:17064)
NS-398 (CHEBI:73458) has functional parent 4-nitroaniline (CHEBI:17064)
IUPAC Name
4-nitroaniline
Synonyms Sources
1-amino-4-nitrobenzene NIST Chemistry WebBook
4-nitraniline NIST Chemistry WebBook
4-Nitroaniline KEGG COMPOUND
4-NITROANILINE PDBeChem
4-Nitrobenzeneamine KEGG COMPOUND
p-aminonitrobenzene NIST Chemistry WebBook
p-nitraniline NIST Chemistry WebBook
p-Nitroaniline KEGG COMPOUND
p-nitrophenylamine NIST Chemistry WebBook
Database Links Databases
4-Nitroaniline Wikipedia
4-NITROANILINE MetaCyc
C02126 KEGG COMPOUND
NIT PDBeChem
View more database links
Registry Numbers Types Sources
100-01-6 CAS Registry Number KEGG COMPOUND
100-01-6 CAS Registry Number ChemIDplus
100-01-6 CAS Registry Number NIST Chemistry WebBook
27331 Gmelin Registry Number Gmelin
508690 Reaxys Registry Number Reaxys
508690 Beilstein Registry Number Beilstein
Citations Waiting for Citations Types Sources
23090935 PubMed citation Europe PMC
24116023 PubMed citation Europe PMC
Last Modified
28 October 2015