Nicotine
fo-6a859f92a7e3227f
Identity
- Type
- NeutralMolecule
- CAS
- 54-11-5
- EC
- 200-193-3
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 58 across every transformer
Structure
This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.
What it is used for
2
Roles, not types. A substance bears as many as apply — sulfluramid is an
insecticide and an acaricide — and each is a class ChEBI curates, asserted
with ChEBI’s own has role. The narrow ones publish the broad
ones alongside them, so a substance filed as a herbicide is a pesticide
here too. See agricultural
chemicals for what the axis is and which classes are published.
| Role | Definition | Evidence |
|---|---|---|
| insecticide CHEBI:24852 | Strictly, a substance intended to kill members of the class Insecta. In common usage, any substance used for preventing, destroying, repelling or controlling insects. | ChEBI |
| pesticide CHEBI:25944 | Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests. | ChEBI |
Alternative labels
41- (-)-(S)-Nicotine
- (-)-3-(1-Methyl-2-pyrrolidyl)pyridine
- (-)-3-(N-Methylpyrrolidino)pyridine
- (-)-nicotine
- (-)-β-Pyridyl-α-N-methylpyrrolidine
- (R)-3-(1-Methyl-2-pyrrolidinyl)pyridine
- (S)-(-)-nicotine
- (S)-3-(1-Methyl-2-pyrrolidinyl)pyridine
- (S)-3-(1-methylpyrrolidin-2-yl)pyridine
- (S)-3-(N-methylpyrrolidin-2-yl)pyridine
- (S)-Nicotine
- 1-Methyl-2-(3-pyridyl)pyrrolidine
- 3-(1-Methyl-2-pyrollidinyl)pyridine
- 3-(1-Methylpyrrolidin-2-yl)pyridine
- 3-(2-(N-methylpyrrolidinyl))pyridine
- 3-(N-methylpyrollidino)pyridine
- 3-[(2S)-1-Methyl-2-pyrrolidinyl]pyridine
- 3-[(2S)-1-methylpyrrolidin-2-yl]pyridine
- Exodus
- Flux Maag
- Habitrol
- L(-)-nicotine
- L-3-(1-Methyl-2-pyrrolidyl)pyridine
- L-Nicotine
- MeSH ID: D009538
- Nicabate
- Nicoderm
- Nicolan
- Niconil
- Nicopatch
- Nicorette
- Nicotell TTS
- Nicotin
- Nicotinell
- Nicotrol
- Nikofrenon
- Niquitin
- Pyridine, 3-(1-methyl-2-pyrrolidinyl)-, (S)-
- Pyridine, 3-[(2S)-1-methyl-2-pyrrolidinyl]-
- Tabazur
- XL All Insecticide
Properties
| Property | Value |
|---|---|
| Elemental charge chemrof:elemental_charge | 0 |
| InChI2D key string chemrof:inchi2d_key_string | SNICXCGAKADSCV-JTQLQIEISA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3, InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1 |
| Isomeric SMILES string chemrof:isomeric_smiles_string | CN1CCC[C@H]1c1cccnc1 |
| IUPAC name chemrof:IUPAC_name | 3-[(2S)-1-methyl-2-pyrrolidinyl]pyridine, 3-[(2S)-1-methylpyrrolidin-2-yl]pyridine |
| Molecular formula chemrof:molecular_formula | C10H14N2 |
| Molecular mass chemrof:molecular_mass | 162.236 |
| Monoisotopic mass chemrof:monoisotopic_mass | 162.115698, 162.1157 |
| SMILES string chemrof:smiles_string | CN1CCCC1c1cccnc1 |
Known URLs
129Where 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:3604351 | enrich_references.chebi_xrefs |
| bpdb | bpdb:485 | enrich_references.chebi_xrefs |
| CAS Common Chemistry | https://commonchemistry.cas.org/detail?cas_rn=54-11-5 | enrich_references.chebi_xrefs |
| cdc.gov | https://www.cdc.gov/niosh-rtecs/QS501BD0.html | enrich_references.pubchem_identifier_url |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17688 | enrich_references.chebi_id_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.000.177 | enrich_references.pubchem_identifier_url |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.211.968 | enrich_references.pubchem_identifier_url |
| chemicalsafety.ilo.org | https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=0519 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID1020930 | enrich_references.pubchem_identifier_url |
| DrugBank | https://go.drugbank.com/drugs/DB00184 | enrich_references.chebi_xrefs |
| drugbank.ca | https://www.drugbank.ca/drugs/DB00184 | enrich_references.pubchem_identifier_url |
| drugcentral | drugcentral:1920 | enrich_references.chebi_xrefs |
| drugcentral.org | https://drugcentral.org/drugcard/1920 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3 | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/6M3C89ZY6R | enrich_references.pubchem_identifier_url |
| HMDB | https://hmdb.ca/metabolites/HMDB0001934 | enrich_references.chebi_xrefs |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.808.087G | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J9.266E | enrich_references.pubchem_identifier_url |
| KEGG | https://www.genome.jp/entry/C00745 | enrich_references.chebi_xrefs |
| KEGG | https://www.genome.jp/entry/D03365 | enrich_references.chebi_xrefs |
| kegg.jp | https://www.kegg.jp/entry/C00745 | enrich_references.pubchem_identifier_url |
| kegg.jp | https://www.kegg.jp/entry/D03365 | enrich_references.pubchem_identifier_url |
| knapsack | knapsack:C00002057 | enrich_references.chebi_xrefs |
| lincs.smallmolecule | lincs.smallmolecule:LSM-2093 | enrich_references.chebi_xrefs |
| metabolomicsworkbench.org | https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=42592 | enrich_references.pubchem_identifier_url |
| MetaCyc | https://metacyc.org/compound?orgid=META&id=NICOTINE | enrich_references.chebi_xrefs |
| ncithesaurus.nci.nih.gov | https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C691 | enrich_references.pubchem_identifier_url |
| pdb-ccd | pdb-ccd:NCT | enrich_references.chebi_xrefs |
| pharos.nih.gov | https://pharos.nih.gov/ligands/U94HYPVTTQUG | enrich_references.pubchem_identifier_url |
| pharos.nih.gov | https://pharos.nih.gov/ligands/U94LJPXF37BF | enrich_references.pubchem_identifier_url |
| platform.opentargets.org | https://platform.opentargets.org/drug/CHEMBL3 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/89594 | enrich_references.pubchem_compound |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/erg/#1654 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=156031 | enrich_references.pubchem_identifier_url |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/11209966 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/11322615 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/11406005 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/11719700 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/11768184 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/11821649 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/11851194 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/12575980 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/12692774 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/12769614 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/12850578 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/12971663 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/13590907 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/14674846 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/14761239 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/14975706 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/15019421 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/15027713 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/15251917 | enrich_references.chebi_xrefs |
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| PubMed | https://pubmed.ncbi.nlm.nih.gov/16212709 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/16333621 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/16370520 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/16496293 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/17023324 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/17206646 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/17292347 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/17350101 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/17498763 | enrich_references.chebi_xrefs |
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| PubMed | https://pubmed.ncbi.nlm.nih.gov/17560039 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/17683794 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/18380035 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/18383130 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/18490768 | enrich_references.chebi_xrefs |
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| PubMed | https://pubmed.ncbi.nlm.nih.gov/18685152 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/18805442 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/18922921 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/19100291 | enrich_references.chebi_xrefs |
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| PubMed | https://pubmed.ncbi.nlm.nih.gov/19287496 | enrich_references.chebi_xrefs |
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| PubMed | https://pubmed.ncbi.nlm.nih.gov/19448649 | enrich_references.chebi_xrefs |
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| PubMed | https://pubmed.ncbi.nlm.nih.gov/21947355 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/22030716 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/22129149 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/22218403 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/22265518 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/22331007 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/22377934 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/22459798 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/22529223 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/22530136 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/27951416 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/28187919 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/28391535 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/28574230 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/28641297 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/28678400 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/28683421 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/28686840 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/28698187 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/28700952 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/28704277 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/28710519 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/28711472 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/28714396 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/28718768 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/28718828 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/28726253 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/28735272 | enrich_references.chebi_xrefs |
| reaxys | reaxys:82109 | enrich_references.chebi_xrefs |
| rxnav.nlm.nih.gov | https://rxnav.nlm.nih.gov/id/rxnorm/7407 | enrich_references.pubchem_identifier_url |
| wikidata.org | https://www.wikidata.org/wiki/Q28086552 | enrich_references.pubchem_identifier_url |
| Wikipedia | https://en.wikipedia.org/wiki/Nicotine | enrich_references.chebi_xrefs |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 0b6c794c-8fd9-4f87-a1fa-6557c96ae9a1 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 2 |
| f8220fc0-e256-4e32-b180-5a858a9f6f09 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 2 |
| 8e0ec951-7593-4968-87dd-ef0907c20ed5 | Environmental → Air → Indoor | EF 3.1 | kg | 2 |
| 510909c4-253e-4c86-ad12-1f326e5583a4 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 495c1f97-a86e-4b6b-a10e-050cc8c49285 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 2 |
| 04e68877-b61f-4b7b-b59f-08c143990d21 | Environmental → Air → Unknown | EF 3.1 | kg | 2 |
| ef34cc1d-3803-4c9e-80af-7fbb9786035b | Environmental → Ground → Agricultural | EF 3.1 | kg | 2 |
| fb4dd831-7133-4a33-beed-004200ef0202 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 2 |
| 7b6a7ca5-e185-44a3-b65b-a3d49466b1da | Environmental → Ground → Unknown | EF 3.1 | kg | 2 |
| a914ae45-faff-4399-93d5-d17eb6bb66fa | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 51674c34-6113-472f-9448-01aae645c325 | Environmental → Water → Ocean | EF 3.1 | kg | 2 |
| 12496a5f-1add-4972-8254-b35778a0a350 | Environmental → Water → Surface water | EF 3.1 | kg | 2 |
| fcf69cf8-540e-4236-90f6-5deb69cb4fe6 | Environmental → Water → Unknown | EF 3.1 | kg | 2 |
History
Everything that changed this substance (58 changes)
Full record
Flow object JSON
{
"flow_object_id": "fo-6a859f92a7e3227f",
"prefLabel": [
{
"@value": "Nicotine",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "bootstrap_labels",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "legacy name field"
}
}
],
"altLabel": [
{
"@value": "(-)-(S)-Nicotine",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:54-11-5",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=54-11-5"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "(-)-3-(1-Methyl-2-pyrrolidyl)pyridine",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "chebi_altlabels",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1",
"http://purl.obolibrary.org/obo/CHEBI_17688"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "(-)-3-(N-Methylpyrrolidino)pyridine",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "chebi_altlabels",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1",
"http://purl.obolibrary.org/obo/CHEBI_17688"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "(-)-nicotine",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "chebi_altlabels",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1",
"http://purl.obolibrary.org/obo/CHEBI_17688"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "(-)-β-Pyridyl-α-N-methylpyrrolidine",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:54-11-5",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=54-11-5"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "(R)-3-(1-Methyl-2-pyrrolidinyl)pyridine",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "chebi_altlabels",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1",
"http://purl.obolibrary.org/obo/CHEBI_17688"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "(S)-(-)-nicotine",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "chebi_altlabels",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1",
"http://purl.obolibrary.org/obo/CHEBI_17688"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "(S)-3-(1-Methyl-2-pyrrolidinyl)pyridine",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:54-11-5",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=54-11-5"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "(S)-3-(1-methylpyrrolidin-2-yl)pyridine",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "chebi_altlabels",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1",
"http://purl.obolibrary.org/obo/CHEBI_17688"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "(S)-3-(N-methylpyrrolidin-2-yl)pyridine",
"@language": "en",
"@lang": "en",
"provenance": {
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