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4-(methylnitrosamino)-1-(3-pyridyl)-1-butanone

fo-2378e274b9160b31

Identity

Type
Neutral molecule
CAS
64091-91-4
EC
636-341-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanone

Alternative labels

11

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string FLAQQSHRLBFIEZ-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string 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
IUPAC name chemrof:IUPAC_name 4-[methyl(nitroso)amino]-1-(pyridin-3-yl)butan-1-one
Molecular formula chemrof:molecular_formula C10H13N3O2
Molecular mass chemrof:molecular_mass 207.233
Monoisotopic mass chemrof:monoisotopic_mass 207.100777, 207.10078
SMILES string chemrof:smiles_string CN(CCCC(=O)c1cccnc1)N=O

Known URLs

17

Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.

Resource URL Recorded by
beilstein beilstein:3548355 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=64091-91-4 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32692 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.164.147 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID3020881 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL2311069 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/7S395EDO61 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0011603 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.123A enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C16453 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C16453 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=41418 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C29801 enrich_references.pubchem_identifier_url
pharmgkb.org https://www.pharmgkb.org/chemical/PA166181759 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/47289 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#2811 enrich_references.pubchem_identifier_url
Wikidata https://www.wikidata.org/wiki/Q6138931 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
4c05412b-f461-4fc6-940c-dc4fea2dd3b6 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
e9a8185c-f7aa-46be-bcfb-1e073ec27a80 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
78479db4-7295-4fd6-bf94-d37816badaed Environmental → Air → Indoor EF 3.1 kg 2
88f0699e-bf8b-4b8d-80d7-112b4d5efcd9 Environmental → Air → Long-term EF 3.1 kg 0
841796a2-c59b-45eb-b31c-3a25dcf697a0 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
433f8e76-55fc-453b-ba52-43447426600b Environmental → Air → Unknown EF 3.1 kg 2
9ad3d763-7cdb-4b06-ae9b-23ccaae406ff Environmental → Ground → Agricultural EF 3.1 kg 2
99b259b8-4fd5-456f-9920-d6f71a5b31f8 Environmental → Ground → Non-agricultural EF 3.1 kg 2
a431d402-4986-4365-a9f3-bf982681d5e4 Environmental → Ground → Unknown EF 3.1 kg 2
87c365f9-cea9-47b9-8f71-83ed4f0fbbcc Environmental → Water → Long-term EF 3.1 kg 0
c09ea6a2-9d1d-4ffe-9026-1851a84cca35 Environmental → Water → Ocean EF 3.1 kg 2
1b68c56b-b423-4385-8cc4-404e43fda4d2 Environmental → Water → Surface water EF 3.1 kg 2
548e129e-4f91-4d38-8456-ee752c7a4839 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON 
{
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