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Diclofenac

fo-edd28969e25bbe6b

Identity

Type
Neutral molecule
CAS
15307-86-5
EC
239-348-5
Origin
EF 3.1 hybrid_name_cas_v1
Changes
59 across every transformer

Structure

Structure diagram for Diclofenac

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

32

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string DCOPUUMXTXDBNB-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
IUPAC name chemrof:IUPAC_name 2-((2,6-dichlorophenyl)amino)benzeneacetic acid
Molecular formula chemrof:molecular_formula C14H11Cl2NO2
Molecular mass chemrof:molecular_mass 296.153
Monoisotopic mass chemrof:monoisotopic_mass 295.01668, 295.016684
SMILES string chemrof:smiles_string O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl

Known URLs

37

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=15307-86-5 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:47381 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.035.755 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID6022923 enrich_references.pubchem_identifier_url
DrugBank https://go.drugbank.com/drugs/DB00586 enrich_references.chebi_xrefs
drugbank.ca https://www.drugbank.ca/drugs/DB00586 enrich_references.pubchem_identifier_url
drugcentral drugcentral:865 enrich_references.chebi_xrefs
drugcentral.org https://drugcentral.org/drugcard/865 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL139 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/144O8QL0L1 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0014724 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J8.557J enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C01690 enrich_references.chebi_xrefs
KEGG https://www.genome.jp/entry/D07816 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C01690 enrich_references.pubchem_identifier_url
kegg.jp https://www.kegg.jp/entry/D07816 enrich_references.pubchem_identifier_url
lincs.smallmolecule lincs.smallmolecule:LSM-2160 enrich_references.chebi_xrefs
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=42917 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C28985 enrich_references.pubchem_identifier_url
patent patent:NL6604752 enrich_references.chebi_xrefs
patent patent:US3558690 enrich_references.chebi_xrefs
pdb-ccd pdb-ccd:DIF enrich_references.chebi_xrefs
pharmgkb.org https://www.pharmgkb.org/chemical/PA449293 enrich_references.pubchem_identifier_url
pharos.nih.gov https://pharos.nih.gov/ligands/MUDSKU2U2VCB enrich_references.pubchem_identifier_url
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL139 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/3033 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=104206 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/11322639 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/1502708 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23777257 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/27967303 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/7838674 enrich_references.chebi_xrefs
reaxys reaxys:2146636 enrich_references.chebi_xrefs
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/3355 enrich_references.pubchem_identifier_url
vsdb vsdb:1933 enrich_references.chebi_xrefs
Wikidata https://www.wikidata.org/wiki/Q244408 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Diclofenac enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
a243dd21-c8d7-4adb-b00e-cfe315ffd15c Environmental → Air → Aircraft cruise height EF 3.1 kg 4
aa3a06e0-3b53-4817-9005-9231e8d02f0f Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
93c8309f-80f7-4b9f-8b3f-8a80a971fe6e Environmental → Air → Indoor EF 3.1 kg 4
642dac90-eadb-43dd-b1e1-c9d06966d7f2 Environmental → Air → Long-term EF 3.1 kg 0
43ae8a2c-4ceb-4d71-adde-3084cf61e026 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
0187dc61-04bd-4973-b86a-8a30b7bd8627 Environmental → Air → Unknown EF 3.1 kg 4
828e776f-ae2a-4b80-9c4a-00e982801321 Environmental → Ground → Agricultural EF 3.1 kg 4
17fbc8f2-0989-4a05-9875-4c2b6f299633 Environmental → Ground → Non-agricultural EF 3.1 kg 4
88aeba00-725a-47ba-9057-f8a411f18e6b Environmental → Ground → Unknown EF 3.1 kg 4
fd47adcb-44c3-4acb-a4f6-2e24b66449d5 Environmental → Water → Long-term EF 3.1 kg 0
c2541a86-8f93-49c3-b829-9f7372558c9a Environmental → Water → Ocean EF 3.1 kg 4
f2cd7879-d708-4b17-9917-211342717dc9 Environmental → Water → Surface water EF 3.1 kg 4
f9e44910-51df-415f-bebf-695d1bd7f20f 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-edd28969e25bbe6b",
  "prefLabel": [
    {
      "@value": "Diclofenac",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "Common Chemistry / ChEBI primary name agreement"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "2-((2,6-dichlorophenyl)amino)benzeneacetic acid",
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      "@lang": "en",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "2-(2,6-Dichloroanilino)phenylacetic acid",
      "@language": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-(2,6-Dichlorophenylamino)phenylacetic acid",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-[(2,6-dichlorophenyl)amino]benzeneacetic acid",
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      }
    },
    {
      "@value": "2-[2-(2,6-Dichloroanilino)phenyl]acetic acid",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-[2-(2,6-Dichlorophenylamino)phenyl]acetic acid",
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      }
    },
    {
      "@value": "[2-(2,6-dichloroanilino)phenyl]acetic acid",
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      }
    },
    {
      "@value": "[o-(2,6-Dichloroanilino)phenyl]acetic acid",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Acetic acid, [o-(2,6-dichloroanilino)phenyl]-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzeneacetic acid, 2-[(2,6-dichlorophenyl)amino]-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Dichlofenac",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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          "CAS:15307-86-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=15307-86-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Diclac",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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          "EF 3.1",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "diclofenac acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "http://purl.obolibrary.org/obo/CHEBI_47381"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "diclofenaco",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "http://purl.obolibrary.org/obo/CHEBI_47381"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "diclofenacum",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
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          "http://purl.obolibrary.org/obo/CHEBI_47381"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "diclofenamic acid",
      "@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_47381"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Dicloftil",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:15307-86-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=15307-86-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Diclomelan",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:15307-86-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=15307-86-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Dicloreuma",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:15307-86-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=15307-86-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Flector",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:15307-86-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=15307-86-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Flector EP Tissugel",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:15307-86-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=15307-86-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "MeSH ID: D004008",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:15307-86-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=15307-86-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "N-(2,6-Dichlorophenyl)-o-aminophenylacetic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:15307-86-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=15307-86-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Ortofen",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:15307-86-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=15307-86-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Pennsaid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:15307-86-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=15307-86-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Transfenac",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:15307-86-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=15307-86-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Vetagesic",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:15307-86-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=15307-86-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Voltaflan",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:15307-86-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=15307-86-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Voltaren Dolo",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:15307-86-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=15307-86-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Zolterol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:15307-86-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=15307-86-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Zorvolex",
      "@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=15307-86-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "{2-[(2,6-dichlorophenyl)amino]phenyl}acetic Acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "original name retained as altLabel"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C14H11Cl2NO2"
      ],
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          "http://purl.obolibrary.org/obo/CHEBI_47381"
        ],
        "prov:wasDerivedFrom": "chebi.xrefs_urls"
      }
    },
    {
      "@id": "pdb-ccd:DIF",
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          "http://purl.obolibrary.org/obo/CHEBI_47381"
        ],
        "prov:wasDerivedFrom": "chebi.xrefs_urls"
      }
    },
    {
      "@id": "reaxys:2146636",
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        "prov:hadPrimarySource": [
          "http://purl.obolibrary.org/obo/CHEBI_47381"
        ],
        "prov:wasDerivedFrom": "chebi.xrefs_urls"
      }
    },
    {
      "@id": "vsdb:1933",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
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        "prov:hadPrimarySource": [
          "http://purl.obolibrary.org/obo/CHEBI_47381"
        ],
        "prov:wasDerivedFrom": "chebi.xrefs_urls"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "0187dc61-04bd-4973-b86a-8a30b7bd8627",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/NeutralMolecule"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "15307-86-5"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=15307-86-5"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=15307-86-5"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "239-348-5"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=239-348-5"
      ],
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "ec_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "http://www.w3.org/2004/02/skos/core#definition": [
    {
      "@value": "A monocarboxylic acid consisting of phenylacetic acid having a (2,6-dichlorophenyl)amino group at the 2-position.",
      "@language": "en",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.chebi_definition",
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        ],
        "prov:wasDerivedFrom": "chebi.definition"
      }
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  ],
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  ],
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    {
      "@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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You do not need to run a build or clone anything. Name the record and say what your evidence is; the measurement is done for you. How contributing works

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