Consensus flow list

Identity

Type
Neutral molecule
CAS
3771-19-5
EC
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for Nafenopin

Alternative labels

27

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string XJGBDJOMWKAZJS-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C20H22O3/c1-20(2,19(21)22)23-16-12-10-15(11-13-16)18-9-5-7-14-6-3-4-8-17(14)18/h3-4,6,8,10-13,18H,5,7,9H2,1-2H3,(H,21,22)
IUPAC name chemrof:IUPAC_name 2-methyl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]propanoic acid
Molecular formula chemrof:molecular_formula C20H22O3
Molecular mass chemrof:molecular_mass 310.393
Monoisotopic mass chemrof:monoisotopic_mass 310.15689, 310.156895
SMILES string chemrof:smiles_string CC(C)(Oc1ccc(C2CCCc3ccccc32)cc1)C(=O)O

Known URLs

30

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=3771-19-5 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:7449 enrich_references.chebi_id_link
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:77649 enrich_references.chebi_id_link
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID8020911 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1909070 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/093W78U96W enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0255421 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J8.248A enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C11371 enrich_references.chebi_xrefs
KEGG https://www.genome.jp/entry/D05102 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C11371 enrich_references.pubchem_identifier_url
kegg.jp https://www.kegg.jp/entry/D05102 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=144277 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C175154 enrich_references.pubchem_identifier_url
patent patent:DE2018135 enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/19592 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/10383891 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/10573520 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/10726969 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/10869456 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/10903494 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/10964109 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/11133804 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/18079279 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/3053229 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/7009388 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/9950074 enrich_references.chebi_xrefs
reaxys reaxys:2005820 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q6958167 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Nafenopin enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
1f3172a2-6556-11dd-ad8b-0800200c9a66 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
4d9a8790-3ddd-11dd-9416-0050c2490048 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
168954f0-4ef2-41d8-a2d5-3d7363aebcce Environmental → Air → Indoor EF 3.1 kg 2
4d9a8790-3ddd-11dd-9415-0050c2490048 Environmental → Air → Long-term EF 3.1 kg 0
4d9a8790-3ddd-11dd-9417-0050c2490048 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
4d9a8790-3ddd-11dd-9414-0050c2490048 Environmental → Air → Unknown EF 3.1 kg 2
4d9a8790-3ddd-11dd-9412-0050c2490048 Environmental → Ground → Agricultural EF 3.1 kg 2
08a91e70-3ddc-11dd-a276-0050c2490048 Environmental → Ground → Non-agricultural EF 3.1 kg 2
4d9a8790-3ddd-11dd-9413-0050c2490048 Environmental → Ground → Unknown EF 3.1 kg 2
08a91e70-3ddc-11dd-a274-0050c2490048 Environmental → Water → Long-term EF 3.1 kg 0
08a91e70-3ddc-11dd-a277-0050c2490048 Environmental → Water → Ocean EF 3.1 kg 2
08a91e70-3ddc-11dd-a273-0050c2490048 Environmental → Water → Surface water EF 3.1 kg 2
08a91e70-3ddc-11dd-a275-0050c2490048 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
{
  "flow_object_id": "fo-f02717263d75fbc7",
  "prefLabel": [
    {
      "@value": "Nafenopin",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "(+-)-nafenopin",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "2-Methyl-2-[4-(1,2,3,4-tetrahydro-1-naphthalenyl)phenoxy]propanoic acid",
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    {
      "@value": "2-Methyl-2-[4-(1,2,3,4-tetrahydro-1-naphthyl)phenoxy]propionic acid",
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    },
    {
      "@value": "2-methyl-2-[p-(1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]propanoic acid",
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    {
      "@value": "2-methyl-2-[p-(1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]propionic acid",
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      }
    },
    {
      "@value": "alpha-methyl-alpha-(p-1,2,3,4-tetrahydronaphth-1-ylphenoxy)propionic acid",
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    },
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    },
    {
      "@value": "C 13437Su",
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    },
    {
      "@value": "CH 13-437",
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      }
    },
    {
      "@value": "CIBA 13,437SU",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Ciba 13437 SU",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "CIBA 13437Su",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "D,L-nafenopin",
      "@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_7449"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "DL-nafenopin",
      "@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_7449"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Melipan",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "nafenopina",
      "@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_7449"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "nafenopine",
      "@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_7449"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "nafenopinum",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "http://purl.obolibrary.org/obo/CHEBI_7449"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Propanoic acid, 2-methyl-2-[4-(1,2,3,4-tetrahydro-1-naphthalenyl)phenoxy]-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Propionic acid, 2-methyl-2-[p-(1,2,3,4-tetrahydro-1-naphthyl)phenoxy]-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=3771-19-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "rac-2-methyl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]propanoic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "http://purl.obolibrary.org/obo/CHEBI_7449"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "SU 13.437",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=3771-19-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "TPIA",
      "@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=3771-19-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C20H22O3"
      ],
      "attested_by": {
        "C20H22O3": [
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          "rdkit_post_consensus"
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      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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        {
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    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
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      "provenance": [
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        },
        {
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      "attested_by": {
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    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C20H22O3/c1-20(2,19(21)22)23-16-12-10-15(11-13-16)18-9-5-7-14-6-3-4-8-17(14)18/h3-4,6,8,10-13,18H,5,7,9H2,1-2H3,(H,21,22)"
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      "provenance": [
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