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Pantoprazole

fo-807d4cbc99652022

Identity

Type
Neutral molecule
CAS
102625-70-7
EC
600-331-6
Origin
EF 3.1 hybrid_name_cas_v1
Changes
58 across every transformer

Structure

Structure diagram for Pantoprazole

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

24

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string IQPSEEYGBUAQFF-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)
IUPAC name chemrof:IUPAC_name 5-(difluoromethoxy)-2-{[(3,4-dimethoxypyridin-2-yl)methyl]sulfinyl}-1H-benzimidazole
Molecular formula chemrof:molecular_formula C16H15F2N3O4S
Molecular mass chemrof:molecular_mass 383.376
Monoisotopic mass chemrof:monoisotopic_mass 383.07513, 383.075133
SMILES string chemrof:smiles_string COc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3[nH]2)c1OC

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
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=102625-70-7 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:7915 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.111.005 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID4023416 enrich_references.pubchem_identifier_url
DrugBank https://go.drugbank.com/drugs/DB00213 enrich_references.chebi_xrefs
drugbank.ca https://www.drugbank.ca/drugs/DB00213 enrich_references.pubchem_identifier_url
drugcentral drugcentral:2054 enrich_references.chebi_xrefs
drugcentral.org https://drugcentral.org/drugcard/2054 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=759257 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1502 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/D8TST4O562 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0005017 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J324.079G enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C11806 enrich_references.chebi_xrefs
KEGG https://www.genome.jp/entry/D05353 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C11806 enrich_references.pubchem_identifier_url
kegg.jp https://www.kegg.jp/entry/D05353 enrich_references.pubchem_identifier_url
lincs.smallmolecule lincs.smallmolecule:LSM-1390 enrich_references.chebi_xrefs
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=38704 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C29346 enrich_references.pubchem_identifier_url
patent patent:EP166287 enrich_references.chebi_xrefs
patent patent:US4758579 enrich_references.chebi_xrefs
pharmgkb.org https://www.pharmgkb.org/chemical/PA450774 enrich_references.pubchem_identifier_url
pharos.nih.gov https://pharos.nih.gov/ligands/DFAW56J9FNCT enrich_references.pubchem_identifier_url
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL1502 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/4679 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=589908 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=589917 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/11110229 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/11240974 enrich_references.chebi_xrefs
reaxys reaxys:5361474 enrich_references.chebi_xrefs
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/40790 enrich_references.pubchem_identifier_url
vsdb vsdb:2958 enrich_references.chebi_xrefs
Wikidata https://www.wikidata.org/wiki/Q286846 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Pantoprazole enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
70e7eb25-c66f-4f1f-8068-ebd98b575dbd Environmental → Air → Aircraft cruise height EF 3.1 kg 2
79913a5b-e648-46e7-bda7-2d0dec7cf611 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
dfb0d641-caec-4c4a-a98e-1527f33674a4 Environmental → Air → Indoor EF 3.1 kg 2
0b63d74a-ff77-4975-94c8-3bdf347f88e7 Environmental → Air → Long-term EF 3.1 kg 0
e609f778-a013-458d-9102-72e226c5ed26 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
06002bb2-d87d-4c04-a5c9-eee4a05001e3 Environmental → Air → Unknown EF 3.1 kg 2
56fe6f8a-e42a-4177-832b-2902f6cfdaff Environmental → Ground → Agricultural EF 3.1 kg 2
4f7e9b4c-d117-4082-a9b3-5ce383a35b79 Environmental → Ground → Non-agricultural EF 3.1 kg 2
8fd7d301-25c1-40f2-83c2-e862d04b46c4 Environmental → Ground → Unknown EF 3.1 kg 2
0629a2a2-13cb-4b86-a601-f3418a259c1c Environmental → Water → Long-term EF 3.1 kg 0
3de87dd5-2154-4163-9433-082901ec788c Environmental → Water → Ocean EF 3.1 kg 2
b65d9b0d-35f1-4ab4-adeb-9e0afa6fb72d Environmental → Water → Surface water EF 3.1 kg 2
3d5afc90-d432-43ed-98c3-3895130b73ae 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-807d4cbc99652022",
  "prefLabel": [
    {
      "@value": "Pantoprazole",
      "@language": "en",
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      }
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  ],
  "altLabel": [
    {
      "@value": "(±)-Pantoprazole",
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    },
    {
      "@value": "1H-Benzimidazole, 5-(difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridinyl)methyl]sulfinyl]-",
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    },
    {
      "@value": "2-[[(3,4-Dimethoxypyridin-2-yl)methyl]sulfinyl]-5-difluoromethoxy-1H-benzimidazole",
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    },
    {
      "@value": "2-{[(3,4-dimethoxy-2-pyridinyl)methyl]-sulfinyl}-5-methyl-1h-1,3-benzimidazole;5-difluoromethoxy-2-[[(3,4-dimethoxy-2-pyridinyl)methyl]sulfinyl]-1h-benzimidazole",
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      "@value": "5-(Difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridyl)methyl]sulfinyl]-1H-benzimidazole",
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    },
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      "@value": "5-(difluoromethoxy)-2-{[(3,4-dimethoxypyridin-2-yl)methyl]sulfinyl}-1H-benzimidazole",
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    },
    {
      "@value": "6-(Difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridinyl)methyl]sulfinyl]-1H-benzimidazole",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Altopan",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Controloc Control",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Pantecta Control",
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      "@lang": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Pantocid",
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        ],
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      }
    },
    {
      "@value": "Pantoloc Control",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Pantopan",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "pantoprazol",
      "@language": "en",
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      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
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          "http://purl.obolibrary.org/obo/CHEBI_7915"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "pantoprazolum",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "http://purl.obolibrary.org/obo/CHEBI_7915"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Pantozol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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    },
    {
      "@value": "Pantozol Control",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Protium",
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    },
    {
      "@value": "Protium (pharmaceutical)",
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Somac Control",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Toprazole",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Zovanta",
      "@language": "en",
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      "provenance": {
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    }
  ],
  "properties": {
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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 member of the class of  benzimidazoles that is 1H-benzimidazole substituted by a difluoromethoxy group at position 5 and a [(3,4-dimethoxypyridin-2-yl)methyl]sulfinyl group at position 2.",
      "@language": "en",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.chebi_definition",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "http://purl.obolibrary.org/obo/CHEBI_7915"
        ],
        "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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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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