4-(N-nitrosomethylamino)-1-(3-pyridyl)-1-butanone (Q6138931)

NNK (carcinogen) (English)

19 October 2016

chemical formula

C₁₀H₁₃N₃O₂

1 reference

NNK (carcinogen) (English)

19 November 2016

canonical SMILES

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

1 reference

Toxicological evaluation of aerosols of a tobacco extract formulation and nicotine formulation in acute and short-term inhalation studies.

NNK (carcinogen) (English)

19 November 2016

1 reference

subject has role

carcinogen

2 references

California Proposition 65 list of chemicals

Medical Subject Headings

15 March 2018

https://oehha.ca.gov/chemicals/4-n-nitrosomethylamino-13-pyridyl-1-butanone

18 March 2020

reference URL

Identifiers

InChI

InChI=1S/C10H13N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8H,3,5,7H2,1H3

1 reference

NNK (carcinogen) (English)

19 November 2016

2 references

NNK (carcinogen) (English)

19 November 2016

ChEBI release 2020-09-01

CAS Registry Number

64091-91-4

2 references

Global Substance Registration System

UNII

7S395EDO61

4-(N-nitrosomethylamino)-1-(3-pyridyl)-1-butanone (English)

19 November 2016

https://commonchemistry.cas.org/detail?cas_rn=64091-91-4

9 April 2021

1 reference

NNK (English)

19 November 2016

2 references

NNK (carcinogen) (English)

19 November 2016

Reaxys registry number

3548355

1 reference

4-(N-nitrosomethylamino)-1-(3-pyridyl)butan-1-one (English)

19 October 2016

ChEBI ID

32692

mapping relation type

2 references

CHEMBL2311069 (English)

19 November 2016

International Chemical Identifier

InChI

InChI=1S/C10H13N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8H,3,5,7H2,1H3

1 reference

CHEMBL2311069 (English)

19 November 2016

2 references

inferred from InChIKey

1 reference

NMRShiftDB structure ID

10018557

1 reference

Hazardous Substances Data Bank

0 references

1 reference

28 October 2019

4-(N-Nitrosomethylamino)-1-(3-pyridyl)-1-butanone (English)

10 May 2021

2 references

Mapping file of InChIStrings, InChIKeys and DTXSIDs for the EPA CompTox Dashboard

DSSTOX compound identifier

DTXCID70881

0 references

EC number

636-341-2

1 reference

ECHA Substance Infocard database

ECHA Substance Infocard ID

100.164.147

27 December 2018

ECHA Substance Infocard ID

4-[methyl(nitroso)amino]-1-(pyridin-3-yl)butan-1-one (English)

quotation

CAS no.: 64091-91-4 (English)

100.164.147

1 reference

ECHA Substance Infocard database

ECHA Substance Infocard ID

100.164.147

27 December 2018

4-[methyl(nitroso)amino]-1-(pyridin-3-yl)butan-1-one (English)

quotation

CAS no.: 64091-91-4 (English)

MeSH descriptor ID

C016583

1 reference

Medical Subject Headings

MeSH descriptor ID

C016583

Human Metabolome Database ID

14 March 2018

HMDB0011603

2 references

based on heuristic

inferred from InChIKey

KNApSAcK ID

C00062564

2 references

based on heuristic

inferred from InChIKey

UNII

7S395EDO61

2 references

Global Substance Registration System

UNII

7S395EDO61

4-(N-nitrosomethylamino)-1-(3-pyridyl)-1-butanone (English)

19 November 2016

0 references

1 reference

4-n-nitrosomethylamino-13-pyridyl-1-butanone

4-(N-nitrosomethylamino)-1-(3-pyridyl)butan-1-one (English)

19 October 2016

0 references

1 reference

California Proposition 65 list of chemicals

https://oehha.ca.gov/chemicals/4-n-nitrosomethylamino-13-pyridyl-1-butanone

6 January 2020

reference URL

0 references

1 reference

4EJI (English)

19 October 2016

1 reference

inferred by common MeSH mappings on source and on Wikidata

4EJH (English)

19 October 2016

1 reference

UMLS 2023