Consensus flow list

Identity

Type
Neutral molecule
CAS
78-11-5
EC
201-084-3
Origin
EF 3.1 hybrid_name_cas_v1
Changes
57 across every transformer

Structure

Structure diagram for Pentaerithrityl Tetranitrate

Alternative labels

91

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string TZRXHJWUDPFEEY-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C5H8N4O12/c10-6(11)18-1-5(2-19-7(12)13,3-20-8(14)15)4-21-9(16)17/h1-4H2
IUPAC name chemrof:IUPAC_name 2,2-bis((nitrooxy)methyl)-1,3-propanediol dinitrate
Molecular formula chemrof:molecular_formula C5H8N4O12
Molecular mass chemrof:molecular_mass 316.135
Monoisotopic mass chemrof:monoisotopic_mass 316.01387, 316.013872
SMILES string chemrof:smiles_string O=[N+]([O-])OCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-]

Known URLs

25

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=78-11-5 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:25879 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.000.987 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.209.185 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.238.414 enrich_references.pubchem_identifier_url
chemicalsafety.ilo.org https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=1576 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID2023430 enrich_references.pubchem_identifier_url
drugbank.ca https://www.drugbank.ca/drugs/DB06154 enrich_references.pubchem_identifier_url
drugcentral drugcentral:2087 enrich_references.chebi_xrefs
drugcentral.org https://drugcentral.org/drugcard/2087 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL466659 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/10L39TRG1Z enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0256253 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.951H enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/D01721 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/D01721 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=53988 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C47660 enrich_references.pubchem_identifier_url
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL466659 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/6518 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#0150 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#0411 enrich_references.pubchem_identifier_url
reaxys reaxys:1716886 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q189334 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Pentaerythritol_tetranitrate enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
b73ca751-9eb3-47e9-b789-786021a9437e Environmental → Air → Aircraft cruise height EF 3.1 kg 2
c0edff74-ec3c-48a3-9c81-b01f0a827fa3 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
434da8a9-57b3-4995-9c47-8d77b74b063b Environmental → Air → Indoor EF 3.1 kg 2
2d2ac5cb-4b6a-4ae2-84af-cb1e27288ea0 Environmental → Air → Long-term EF 3.1 kg 0
facf59e4-d6fb-4ad0-a5ca-2af056417b5d Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
04ea3cb1-24ee-4dd1-917b-5521a35cc45d Environmental → Air → Unknown EF 3.1 kg 2
6a282649-2279-4c4c-8260-1da9894d76b3 Environmental → Ground → Agricultural EF 3.1 kg 2
c5414a9f-cc20-465e-9f86-4ec0802122cb Environmental → Ground → Non-agricultural EF 3.1 kg 2
e06dcde3-0f95-407d-8f73-57dd9461ce49 Environmental → Ground → Unknown EF 3.1 kg 2
4cdfd1e2-e380-43fa-a83c-29a38560cebc Environmental → Water → Long-term EF 3.1 kg 0
626a9194-9d4e-47e0-9a78-39caadb36fb5 Environmental → Water → Ocean EF 3.1 kg 2
dd960fd8-1f7e-4eaa-b25a-b4c7053899f4 Environmental → Water → Surface water EF 3.1 kg 2
f7a4a68c-da8f-40ac-bb74-11b0e751841a Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (57 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-bf3f269216950b90",
  "prefLabel": [
    {
      "@value": "Pentaerithrityl Tetranitrate",
      "@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": "1,3-dinitrato-2,2-bis(nitratomethyl)propane",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
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        "prov:hadPrimarySource": [
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          "http://purl.obolibrary.org/obo/CHEBI_25879"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "1,3-Propanediol, 2,2-bis[(nitrooxy)methyl]-, 1,3-dinitrate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "https://commonchemistry.cas.org/detail?cas_rn=78-11-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1,3-Propanediol, 2,2-bis[(nitrooxy)methyl]-, dinitrate (ester)",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2,2-bis((nitrooxy)methyl)-1,3-propanediol dinitrate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "2,2-bis((nitrooxy)methyl)-1,3-propanediol dinitrate ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "2,2-bis(hydroxymethyl)-1,3-propanediol tetranitrate",
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "3-(nitrooxy)-2,2-bis[(nitrooxy)methyl]propyl nitrate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Angicap",
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      }
    },
    {
      "@value": "Angitet",
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      }
    },
    {
      "@value": "Antora",
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    },
    {
      "@value": "Arcotrate",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Baritrate",
      "@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": "Cardiacap",
      "@language": "en",
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      "provenance": {
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        ],
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      }
    },
    {
      "@value": "CHot",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "corpent",
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Deltrate 20",
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Dilcoran 80",
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      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Dipentrate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Duotrate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "https://commonchemistry.cas.org/detail?cas_rn=78-11-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Erinit",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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      }
    },
    {
      "@value": "Extex",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "https://commonchemistry.cas.org/detail?cas_rn=78-11-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Hasethrol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Kaytrate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "https://commonchemistry.cas.org/detail?cas_rn=78-11-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Lentrat",
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      "provenance": {
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          "https://commonchemistry.cas.org/detail?cas_rn=78-11-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Lowetrate",
      "@language": "en",
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      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=78-11-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "LX 02-1",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=78-11-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "LX 08-0",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:78-11-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=78-11-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Martrate 45",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=78-11-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Metranil",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=78-11-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Mycardol",
      "@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=78-11-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Myotrate 10",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=78-11-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Neo-Corovas",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=78-11-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "neopentanetetrayl nitrate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "http://purl.obolibrary.org/obo/CHEBI_25879"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Niperyt",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Niperyth",
      "@language": "en",
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      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Nitrinal",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "04ea3cb1-24ee-4dd1-917b-5521a35cc45d",
    "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": [
        "78-11-5"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=78-11-5"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=78-11-5"
        }
      ],
      "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": [
        "201-084-3"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=201-084-3"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "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 pentaerythritol nitrate in which all four hydroxy groups of pentaerythritol have been converted to the corresponding nitrate ester. It is a vasodilator with properties similar to those of glyceryl trinitrate, but with a more prolonged duration of action, and is used for treatment of angina pectoris. It is also one of the most powerful high explosives known and is a component of the plastic explosive known as Semtex.",
      "@language": "en",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.chebi_definition",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "http://purl.obolibrary.org/obo/CHEBI_25879"
        ],
        "prov:wasDerivedFrom": "chebi.definition"
      }
    }
  ],
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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