Consensus flow list

Amitriptyline

fo-eb5b61cd445282ee

Identity

Type
Neutral molecule
CAS
50-48-6
EC
200-041-6
Origin
EF 3.1 hybrid_name_cas_v1
Changes
57 across every transformer

Structure

Structure diagram for Amitriptyline

What it is used for

1

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
environmental contaminant CHEBI:78298 Any minor or unwanted substance introduced into the environment that can have undesired effects. ChEBI

Alternative labels

26

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string KRMDCWKBEZIMAB-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3
IUPAC name chemrof:IUPAC_name 10,11-dihydro-5-(gamma-dimethylaminopropylidene)-5H-dibenzo(a,d)cycloheptene
Molecular formula chemrof:molecular_formula C20H23N
Molecular mass chemrof:molecular_mass 277.411
Monoisotopic mass chemrof:monoisotopic_mass 277.18305
SMILES string chemrof:smiles_string CN(C)CCC=C1c2ccccc2CCc2ccccc21

Known URLs

34

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
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=50-48-6 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2666 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.000.038 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID7022594 enrich_references.pubchem_identifier_url
DrugBank https://go.drugbank.com/drugs/DB00321 enrich_references.chebi_xrefs
drugbank.ca https://www.drugbank.ca/drugs/DB00321 enrich_references.pubchem_identifier_url
drugcentral drugcentral:180 enrich_references.chebi_xrefs
drugcentral.org https://drugcentral.org/drugcard/180 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL629 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/1806D8D52K enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0014466 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J4.103C enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C06824 enrich_references.chebi_xrefs
KEGG https://www.genome.jp/entry/D07448 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C06824 enrich_references.pubchem_identifier_url
kegg.jp https://www.kegg.jp/entry/D07448 enrich_references.pubchem_identifier_url
lincs.smallmolecule lincs.smallmolecule:LSM-3190 enrich_references.chebi_xrefs
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=42706 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C62005 enrich_references.pubchem_identifier_url
patent patent:CN101780063 enrich_references.chebi_xrefs
patent patent:WO2011089289 enrich_references.chebi_xrefs
pharmgkb.org https://www.pharmgkb.org/chemical/PA448385 enrich_references.pubchem_identifier_url
pharos.nih.gov https://pharos.nih.gov/ligands/V5NVUP34ATWH enrich_references.pubchem_identifier_url
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL629 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/2160 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=001620 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/15554244 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/18359012 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24447704 enrich_references.chebi_xrefs
reaxys reaxys:2217885 enrich_references.chebi_xrefs
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/704 enrich_references.pubchem_identifier_url
vsdb vsdb:2962 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q58397 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Amitriptyline enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
d3b0b937-5dcb-4104-bab4-e8e357a5c749 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
81601693-48a5-43c4-a3a0-d1c57c9c29c5 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
8d2b1302-de88-48c4-ba39-98e9f054b613 Environmental → Air → Indoor EF 3.1 kg 2
dba79b8e-2565-4da1-a3bd-940b3bfd8d04 Environmental → Air → Long-term EF 3.1 kg 0
1a3b044c-ba5e-42ad-af37-432bb9a66ed3 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
06798ef4-3e22-4912-94ff-af62de40f537 Environmental → Air → Unknown EF 3.1 kg 2
e22d75bc-c307-4fc5-8ad4-f629dd179670 Environmental → Ground → Agricultural EF 3.1 kg 2
50e45ab6-59aa-4dec-bada-2a09a9cba89a Environmental → Ground → Non-agricultural EF 3.1 kg 2
3464c453-81ca-40cd-b9b4-88a7513b13f1 Environmental → Ground → Unknown EF 3.1 kg 2
cc9d16a9-8c36-4f60-84b4-86304843a073 Environmental → Water → Long-term EF 3.1 kg 0
3acc8b23-be68-44fd-a9ab-16fda1631a02 Environmental → Water → Ocean EF 3.1 kg 2
e3af6cd6-1fb1-415e-be6e-b899d9ecd436 Environmental → Water → Surface water EF 3.1 kg 2
76a0ec44-d6b4-453b-a165-44a3e9b47a3c Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (57 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-eb5b61cd445282ee",
  "prefLabel": [
    {
      "@value": "Amitriptyline",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:50-48-6",
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "Common Chemistry / ChEBI primary name agreement"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "1-Propanamine, 3-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-ylidene)-N,N-dimethyl-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "10,11-dihydro-5-(gamma-dimethylaminopropylidene)-5H-dibenzo(a,d)cycloheptene",
      "@language": "en",
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      "provenance": {
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "10,11-dihydro-N,N-dimethyl-5H-dibenzo(a,d)heptalene-Delta(5),gamma-propylamine",
      "@language": "en",
      "@lang": "en",
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      }
    },
    {
      "@value": "3-(10,11-dihydro-5H-dibenzo(a,d)cyclohepten-5-ylidene)-N,N-dimethyl-1-propanamine",
      "@language": "en",
      "@lang": "en",
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        ],
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      }
    },
    {
      "@value": "3-(10,11-dihydro-5h-dibenzo[a,d][7]annulen-5-ylidene)-n,n-dimethylpropan-1-amine",
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        "prov:wasDerivedFrom": "original name retained as altLabel"
      }
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    {
      "@value": "3-(10,11-Dihydro-5H-dibenzo[a,d]cyclohepten-5-ylidene)-N,N-dimethyl-1-propanamine",
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    },
    {
      "@value": "3-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-ylidene)-N,N-dimethylpropan-1-amine",
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      }
    },
    {
      "@value": "5-(3-dimethylaminopropylidene)-10,11-dihydro-5H-dibenzo(a,d)cycloheptatriene",
      "@language": "en",
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      "provenance": {
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      }
    },
    {
      "@value": "5-(3-dimethylaminopropylidene)-10,11-dihydro-5H-dibenzo(a,d)cycloheptene",
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "5-(3-Dimethylaminopropylidene)-5H-dibenzo[a,d]-10,11-dihydrocycloheptene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
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      }
    },
    {
      "@value": "5-(3′-Dimethylaminopropylidene)-dibenzo-[a,d][1,4]-cycloheptadiene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
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      }
    },
    {
      "@value": "5-(gamma-dimethylaminopropylidene)-5H-dibenzo[a,d][1,4]cycloheptadiene",
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      }
    },
    {
      "@value": "5-(γ-Dimethylaminopropylidene)-10,11-dihydro-5H-dibenzo[a,d]cycloheptene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
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      }
    },
    {
      "@value": "5-(γ-Dimethylaminopropylidene)-5H-dibenzo(a,d)(1,4)cycloheptadiene",
      "@language": "en",
      "@lang": "en",
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          "https://commonchemistry.cas.org/detail?cas_rn=50-48-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "5H-Dibenzo[a,d]cycloheptene-Δ5,γ-propylamine, 10,11-dihydro-N,N-dimethyl-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=50-48-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Adepress",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:50-48-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=50-48-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Amitriprolidine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:50-48-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=50-48-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Amitriptylin",
      "@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_2666"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Damilen",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:50-48-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=50-48-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Damitriptyline",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:50-48-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=50-48-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Flavyl",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=50-48-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "MeSH ID: D000639",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:50-48-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=50-48-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Proheptadiene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:50-48-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=50-48-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Seroten",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:50-48-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=50-48-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Triptanol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:50-48-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=50-48-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Triptisol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:50-48-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=50-48-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
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        "prov:wasDerivedFrom": "chebi.definition"
      }
    }
  ],
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ],
  "http://purl.obolibrary.org/obo/RO_0000087": [
    {
      "@id": "http://purl.obolibrary.org/obo/CHEBI_78298",
      "rdfs:label": "environmental contaminant",
      "http://www.w3.org/2004/02/skos/core#definition": "Any minor or unwanted substance introduced into the environment that can have undesired effects.",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_roles",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "ChEBI"
        ],
        "prov:wasDerivedFrom": "http://semanticscience.org/resource/CHEMINF_000446 -> ChEBI RO:0000087"
      }
    }
  ]
}

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