Consensus flow list

Tamoxifen

fo-3c7c8da90e5c483e

Identity

Type
Neutral molecule
CAS
10540-29-1
EC
234-118-0
Origin
EF 3.1 hybrid_name_cas_v1
Changes
58 across every transformer

Structure

Structure diagram for Tamoxifen

This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Alternative labels

22

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string NKANXQFJJICGDU-QPLCGJKRSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-
Isomeric SMILES string chemrof:isomeric_smiles_string CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
IUPAC name chemrof:IUPAC_name (Z)-2-(4-(1,2-Diphenyl-1-butenyl)phenoxy)-N,N-dimethylethanamine
Molecular formula chemrof:molecular_formula C26H29NO
Molecular mass chemrof:molecular_mass 371.524
Monoisotopic mass chemrof:monoisotopic_mass 371.22491, 371.224915
SMILES string chemrof:smiles_string CCC(=C(c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1

Known URLs

35

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:2062020 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=10540-29-1 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:41774 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.031.004 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID1034187 enrich_references.pubchem_identifier_url
DrugBank https://go.drugbank.com/drugs/DB00675 enrich_references.chebi_xrefs
drugbank.ca https://www.drugbank.ca/drugs/DB00675 enrich_references.pubchem_identifier_url
drugcentral drugcentral:2561 enrich_references.chebi_xrefs
drugcentral.org https://drugcentral.org/drugcard/2561 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=727681 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL83 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/094ZI81Y45 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0014813 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J10.452C enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C07108 enrich_references.chebi_xrefs
KEGG https://www.genome.jp/entry/D08559 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C07108 enrich_references.pubchem_identifier_url
kegg.jp https://www.kegg.jp/entry/D08559 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=42990 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C62078 enrich_references.pubchem_identifier_url
patent patent:BE637389 enrich_references.chebi_xrefs
patent patent:BE678807 enrich_references.chebi_xrefs
patent patent:US4536516 enrich_references.chebi_xrefs
pharmgkb.org https://www.pharmgkb.org/chemical/PA451581 enrich_references.pubchem_identifier_url
pharos.nih.gov https://pharos.nih.gov/ligands/77VBQQV883JS enrich_references.pubchem_identifier_url
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL83 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/2733526 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=008877 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/14681337 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/14709804 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/18348622 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/7688593 enrich_references.chebi_xrefs
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/10324 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q412178 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Tamoxifen enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
703c8c86-3f2e-401b-9275-0e7c3552e92d Environmental → Air → Aircraft cruise height EF 3.1 kg 2
079ba934-1454-424c-a984-aac4824d9083 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
f16a1b15-0040-4dfb-b12b-63b46a8a8888 Environmental → Air → Indoor EF 3.1 kg 2
c006b800-ca28-43b8-b5f0-026c5875f234 Environmental → Air → Long-term EF 3.1 kg 0
e04c0a7a-5698-4247-a893-65ce03700586 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
ba6fd708-4b19-49fd-bb1f-bc5ee6261dd4 Environmental → Air → Unknown EF 3.1 kg 2
bc38907c-1772-4770-9d61-bb2cade1e681 Environmental → Ground → Agricultural EF 3.1 kg 2
80006907-29f5-4fc1-945e-85721e1e9523 Environmental → Ground → Non-agricultural EF 3.1 kg 2
3773bce3-4bcc-4346-8237-891a079b6026 Environmental → Ground → Unknown EF 3.1 kg 2
2efd15de-e0cd-4958-a9cd-284396f4bbb7 Environmental → Water → Long-term EF 3.1 kg 0
88397192-7893-434d-b440-64c08fc95ef9 Environmental → Water → Ocean EF 3.1 kg 2
a0e6a574-6865-44dc-ae00-9407f041aac6 Environmental → Water → Surface water EF 3.1 kg 2
2d94d4da-d5b2-4543-bf57-a7ea4427c20c Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (58 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-3c7c8da90e5c483e",
  "prefLabel": [
    {
      "@value": "Tamoxifen",
      "@language": "en",
      "@lang": "en",
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        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "(Z)-2-(4-(1,2-Diphenyl-1-butenyl)phenoxy)-N,N-dimethylethanamine",
      "@language": "en",
      "@lang": "en",
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "(Z)-2-(para-(1,2-Diphenyl-1-butenyl)phenoxy)-N,N-dimethylamine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "(Z)-2-[4-(1,2-Diphenyl-1-butenyl)phenoxy]-N,N-dimethylethanamine",
      "@language": "en",
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1-p-beta-Dimethylaminoethoxyphenyl-trans-1,2-diphenylbut-1-ene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "1-para-beta-Dimethylaminoethoxyphenyl-trans-1,2-diphenylbut-1-ene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "2-[4-[(1Z)-1,2-Diphenyl-1-buten-1-yl]phenoxy]-N,N-dimethylethanamine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}-N,N-dimethylethanamine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Apo-Tamox",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Crisafeno",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Diemon",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "http://purl.obolibrary.org/obo/CHEBI_41774"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Ethanamine, 2-[4-(1,2-diphenyl-1-butenyl)phenoxy]-N,N-dimethyl-, (Z)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Ethanamine, 2-[4-[(1Z)-1,2-diphenyl-1-buten-1-yl]phenoxy]-N,N-dimethyl-",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Ethanamine, 2-[4-[(1Z)-1,2-diphenyl-1-butenyl]phenoxy]-N,N-dimethyl-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Ethylamine, 2-[p-(1,2-diphenyl-1-butenyl)phenoxy]-N,N-dimethyl-, (Z)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Mammaton",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "https://commonchemistry.cas.org/detail?cas_rn=10540-29-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "MeSH ID: D013629",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:10540-29-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=10540-29-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Novaldex",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:10540-29-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=10540-29-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "tamoxifene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "http://purl.obolibrary.org/obo/CHEBI_41774"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "tamoxifeno",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_41774"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "tamoxifenum",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "trans-Tamoxifen",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Z-Tamoxifen",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
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      "attested_by": {
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    },
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