4-(methylnitrosamino)-1-(3-pyridyl)-1-butanol (CHEBI:82569)

ChEBI > Main

Main

ChEBI Ontology

Automatic Xrefs

Reactions

Pathways

Models

ChEBI Name	4-(methylnitrosamino)-1-(3-pyridyl)-1-butanol

ChEBI ID	CHEBI:82569

Definition	A member of the class of nitrosamines that is butan-1-ol substituted by a pyridin-3-yl group at position 1 and by a methyl(nitroso)amino group at position 4. It is a major metabolite of nitrosamine 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanone (NNK), which is a carcinogen found in tobacco and responsible for inducing lung cancer in smokers.

Stars	This entity has been manually annotated by the ChEBI Team.

Supplier Information

Download	Molfile XML SDF

Formula

C10H15N3O2

Net Charge

Average Mass

209.249

Monoisotopic Mass

209.11643

InChI

InChI=1S/C10H15N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8,10,14H,3,5,7H2,1H3

InChIKey

OGRXKBUCZFFSTL-UHFFFAOYSA-N

SMILES

CN(CCCC(O)C1=CN=CC=C1)N=O

Metabolite of Species	Details
Homo sapiens (NCBI:txid9606)	Found in urine (BTO:0001419). See: DOI

Roles Classification
Biological Role(s):	human urinary metabolite Any metabolite (endogenous or exogenous) found in human urine samples. 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.

Application(s):	biomarker A substance used as an indicator of a biological state.

ChEBI Ontology
Outgoing	4-(methylnitrosamino)-1-(3-pyridyl)-1-butanol (CHEBI:82569) has functional parent 4-(N-nitrosomethylamino)-1-(3-pyridyl)butan-1-one (CHEBI:32692) 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanol (CHEBI:82569) has role biomarker (CHEBI:59163) 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanol (CHEBI:82569) has role carcinogenic agent (CHEBI:50903) 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanol (CHEBI:82569) has role human urinary metabolite (CHEBI:84087) 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanol (CHEBI:82569) is a nitrosamine (CHEBI:35803) 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanol (CHEBI:82569) is a pyridines (CHEBI:26421) 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanol (CHEBI:82569) is a secondary alcohol (CHEBI:35681)

IUPAC Name

N-[4-hydroxy-4-(pyridin-3-yl)butyl]-N-methylnitrous amide

Synonyms	Sources
4-(methylnitrosamino)-1-(3-pyridyl)-1-butan-1-ol	ChemIDplus
4-(methylnitrosoamino)-1-(3-pyridyl)-1-butanol	ChemIDplus
4-[methyl(nitroso)amino]-1-(3-pyridyl)-1-butanol	ChEBI
4-[methyl(nitroso)amino]-1-(pyridin-3-yl)butan-1-ol	HMDB
NNAL	ChemIDplus

Registry Number	Type	Source
76014-81-8	CAS Registry Number	ChemIDplus

Last Modified

05 January 2021