Consensus flow list

Ethinylestradiol

fo-b2b03fbed4a14541

Identity

Type
Neutral molecule
CAS
57-63-6
EC
200-342-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
59 across every transformer

Structure

Structure diagram for Ethinylestradiol

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

Alternative labels

72

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string BFPYWIDHMRZLRN-SLHNCBLASA-N, WRQMBDBGMXVRCJ-CEXWFGIZSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,4-5,7,12,15-18,21-22H,6,8-11H2,2H3/t15-,16+,17+,18-,19-,20?/m0/s1
Isomeric SMILES string chemrof:isomeric_smiles_string C#CC1(O)CC[C@H]2[C@@H]3CC=C4C=C(O)C=C[C@@H]4[C@H]3CC[C@@]21C
IUPAC name chemrof:IUPAC_name 17-Ethynyl-3,17-dihydroxy-1,3,5-oestratriene
Molecular formula chemrof:molecular_formula C20H24O2
SMILES string chemrof:smiles_string C#CC1(O)CCC2C3CC=C4C=C(O)C=CC4C3CCC21C

Known URLs

32

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=57-63-6 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:4903 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.000.311 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID5020576 enrich_references.pubchem_identifier_url
DrugBank https://go.drugbank.com/drugs/DB00977 enrich_references.chebi_xrefs
drugbank.ca https://www.drugbank.ca/drugs/DB00977 enrich_references.pubchem_identifier_url
drugcentral drugcentral:1082 enrich_references.chebi_xrefs
drugcentral.org https://drugcentral.org/drugcard/1082 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=10973 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL691 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/423D2T571U enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0001926 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.803G enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C07534 enrich_references.chebi_xrefs
KEGG https://www.genome.jp/entry/D00554 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C07534 enrich_references.pubchem_identifier_url
kegg.jp https://www.kegg.jp/entry/D00554 enrich_references.pubchem_identifier_url
lincs.smallmolecule lincs.smallmolecule:LSM-5593 enrich_references.chebi_xrefs
LIPID MAPS https://www.lipidmaps.org/databases/lmsd/LMST02010036 enrich_references.chebi_xrefs
lipidmaps.org https://lipidmaps.org/databases/lmsd/LMST02010036 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=35294 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C486 enrich_references.pubchem_identifier_url
pharmgkb.org https://www.pharmgkb.org/chemical/PA449527 enrich_references.pubchem_identifier_url
pharos.nih.gov https://pharos.nih.gov/ligands/Q56V45W8QQPU enrich_references.pubchem_identifier_url
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL691 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/5991 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/20189629 enrich_references.chebi_xrefs
reaxys reaxys:2419975 enrich_references.chebi_xrefs
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/4124 enrich_references.pubchem_identifier_url
vsdb vsdb:1887 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q415563 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Ethinylestradiol enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
0cd4cb4f-3fb2-40d9-82dd-a10bcd90ed67 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
04362ddd-6a2e-4ccc-b13a-521d87ee6834 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
c471a20d-243a-4983-84eb-3abdbb1a2a01 Environmental → Air → Indoor EF 3.1 kg 4
0f90ce7a-dd00-4943-9fd8-062c5cfbd7e2 Environmental → Air → Long-term EF 3.1 kg 0
37e6b02a-7909-460d-8f9d-8359c4c310e4 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
6931c105-4c94-49f4-9f2f-2686759a6e6d Environmental → Air → Unknown EF 3.1 kg 4
c6a9f8e0-6d8f-4997-a304-19c42f64f072 Environmental → Ground → Agricultural EF 3.1 kg 4
66bbf7af-7bc7-4005-ad65-b5b2d13c7299 Environmental → Ground → Non-agricultural EF 3.1 kg 4
7d7404fc-3d22-4fa9-843f-d5c0fe8ea8af Environmental → Ground → Unknown EF 3.1 kg 4
4f0171c0-052a-47bd-a37e-d9fa7c307055 Environmental → Water → Long-term EF 3.1 kg 0
bd82978f-0061-40fc-bdd5-bcf4a69b6bb7 Environmental → Water → Ocean EF 3.1 kg 4
0aa20af0-91a9-46a1-b114-a1ae2eb3e02c Environmental → Water → Surface water EF 3.1 kg 4
1f3a80f8-669c-48f9-961c-0f0974392dd1 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (59 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-b2b03fbed4a14541",
  "prefLabel": [
    {
      "@value": "Ethinylestradiol",
      "@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": "(17α)-19-Norpregna-1,3,5(10)-trien-20-yne-3,17-diol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:57-63-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=57-63-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "17-alpha-ethynylestradiol",
      "@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_4903"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "17-ethinyl-3,17-estradiol",
      "@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_4903"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "17-ethinyl-3,17-oestradiol",
      "@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_4903"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "17-ethinylestradiol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "http://purl.obolibrary.org/obo/CHEBI_4903"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "17-Ethynyl-3,17-dihydroxy-1,3,5-oestratriene",
      "@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=57-63-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "17-Ethynylestra-1,3,5(10)-triene-3,17β-diol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:57-63-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=57-63-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "17-Ethynylestradiol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=57-63-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "17-Nor-17α-pregna-1,3,5-(10)-trien-20-yne-3,17-diol",
      "@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=57-63-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "17alpha-Ethinyl estradiol",
      "@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_4903"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "17alpha-ethynylestra-1,3,5(10)-triene-3,17beta-diol",
      "@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_4903"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "17α-Ethinyl estradiol (EE2)",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:57-63-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=57-63-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "17α-Ethinyl-1,3,5(10)-estratriene-3,17-diol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
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        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=57-63-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "17α-Ethinyl-17β-estradiol",
      "@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=57-63-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "17α-Ethinyl-3,17-dihydroxy-Δ1,3,5-estratriene",
      "@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=57-63-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "17α-Ethinylestra-1,3,5(10)-triene-3,17β-diol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:57-63-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=57-63-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "17α-Ethinylestradiol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:57-63-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=57-63-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "17α-Ethinyloestradiol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:57-63-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=57-63-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "17α-Ethynylestra-1,3,5(10)-triene-3,17β-diol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:57-63-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=57-63-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "17α-Ethynylestra-3,17β-diol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:57-63-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=57-63-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "17α-Ethynylestradiol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:57-63-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=57-63-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "19-Nor-17α-pregna-1,3,5(10)-trien-20-yne-3,17-diol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:57-63-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=57-63-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "19-Nor-17α-pregna-1,3,5(10)-trien-20-yne-3,17β-diol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:57-63-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=57-63-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "19-Norpregna-1,3,5(10)-trien-20-yne-3,17-diol, (17α)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:57-63-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=57-63-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Acetylene estradiol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:57-63-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=57-63-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Amenoron",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:57-63-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=57-63-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Chee-O-Gen",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:57-63-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=57-63-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Chee-O-Genf",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:57-63-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=57-63-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Diogyn E",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:57-63-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=57-63-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Dyloform",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:57-63-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=57-63-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Esteed",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:57-63-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=57-63-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Estigyn",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:57-63-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=57-63-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Estinyl",
      "@language": "en",
      "@lang": "en",
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