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

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name N-butyl-N-(3-carboxypropyl)nitrosamine
ChEBI ID CHEBI:91112
ChEBI ASCII Name N-butyl-N-(3-carboxypropyl)nitrosamine
Definition A 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).
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information ChemicalBook:CB2684343, eMolecules:509516, ZINC000000085378
Download Molfile XML SDF
Formula C8H16N2O3
Net Charge 0
Average Mass 188.225
Monoisotopic Mass 188.11609
InChI InChI=1S/C8H16N2O3/c1-2-3-6-10(9-13)7-4-5-8(11)12/h2-7H2,1H3,(H,11,12)
InChIKey OAAQPYUFAOHUMT-UHFFFAOYSA-N
SMILES C(=O)(O)CCCN(CCCC)N=O
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
Biological Role(s): 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.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 Sources
4-(butylnitrosoamino)butanoic acid ChemIDplus
4-(N-butyl-N-nitrosamino)butyric acid ChEBI
BCN ChEBI
BCPN ChemIDplus
BRN 2257968 ChemIDplus
butyl(3-carboxypropyl)nitrosamine ChemIDplus
N-butyl-(3-carboxypropyl)nitrosamine ChemIDplus
N-nitroso-N-butyl-N-(3-carboxypropyl)amine ChemIDplus
N-nitrosobutylcarboxypropylamine ChemIDplus
Registry Numbers Types Sources
2257968 Reaxys Registry Number Reaxys
38252-74-3 CAS Registry Number ChemIDplus
Citations Types Sources
2588266 PubMed citation Europe PMC
3050508 PubMed citation Europe PMC
3180345 PubMed citation Europe PMC
3922837 PubMed citation Europe PMC
6884694 PubMed citation Europe PMC
Last Modified
21 February 2016