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CHEBI:91112 - N-butyl-N-(3-carboxypropyl)nitrosamine

ChEBI IDCHEBI:91112
ChEBI NameN-butyl-N-(3-carboxypropyl)nitrosamine
Stars
ASCII NameN-butyl-N-(3-carboxypropyl)nitrosamine
DefinitionA nitrosamine that has butyl and 4-carboxybutyl substituents. It is the principal metabolite of the bladder carcinogen N-butyl-N-(4-hydroxybutyl)nitrosamine (BHBN-4).
Last Modified21 February 2016
SubmitterGareth Owen
DownloadsMolfile
FormulaC8H16N2O3
Net Charge0
Average Mass188.227
Monoisotopic Mass188.11609
SMILESCCCCN(CCCC(=O)O)N=O
InChIInChI=1S/C8H16N2O3/c1-2-3-6-10(9-13)7-4-5-8(11)12/h2-7H2,1H3,(H,11,12)
InChIKeyOAAQPYUFAOHUMT-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
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)
N-butyl-N-(3-carboxypropyl)nitrosamine (CHEBI:91112) has functional parent N-butyl-N-(4-hydroxybutyl)nitrosamine (CHEBI:91275)
N-butyl-N-(3-carboxypropyl)nitrosamine (CHEBI:91112) has role carcinogenic agent (CHEBI:50903)
N-butyl-N-(3-carboxypropyl)nitrosamine (CHEBI:91112) is a monocarboxylic acid (CHEBI:25384)
N-butyl-N-(3-carboxypropyl)nitrosamine (CHEBI:91112) is a nitrosamine (CHEBI:35803)
IUPAC Name 
4-[butyl(nitroso)amino]butanoic acid
Synonyms  Source
N-nitroso-N-butyl-N-(3-carboxypropyl)amineChemIDplus
4-(N-butyl-N-nitrosamino)butyric acidChEBI
butyl(3-carboxypropyl)nitrosamineChemIDplus
N-nitrosobutylcarboxypropylamineChemIDplus
N-butyl-(3-carboxypropyl)nitrosamineChemIDplus
4-(butylnitrosoamino)butanoic acidChemIDplus
Registry NumbersSources
Reaxys:2257968Reaxys
CAS:38252-74-3ChemIDplus
Citations