Consensus flow list

Identity

Type
Neutral molecule
CAS
1309353-34-1
EC
Origin
EF 3.1 hybrid_name_cas_v1
Changes
44 across every transformer

Structure

Structure diagram for PFPMIE

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string DWDSPARIQHQUCN-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C6F14O3/c7-1(2(8,9)10,21-4(13,14)15)3(11,12)22-6(19,20)23-5(16,17)18
IUPAC name chemrof:IUPAC_name 1-[bis(fluoranyl)-(trifluoromethyloxy)methoxy]-1,1,2,3,3,3-hexakis(fluoranyl)-2-(trifluoromethyloxy)propane, 1-[difluoro(trifluoromethoxy)methoxy]-1,1,2,3,3,3-hexafluoro-2-(trifluoromethoxy)propane
Molecular formula chemrof:molecular_formula C6F14O3
Molecular mass chemrof:molecular_mass 386.035
Monoisotopic mass chemrof:monoisotopic_mass 385.962389
SMILES string chemrof:smiles_string C(C(OC(OC(F)(F)F)(F)F)(F)F)(C(F)(F)F)(OC(F)(F)F)F

Known URLs

4

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=1309353-34-1 enrich_references.consensus_cas_link
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID701027294 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/52991866 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q107523079 enrich_references.pubchem_identifier_url

Elementary flows

11
Flow Context Source Unit CFs
f1f2c72a-dcaf-4fc2-97c7-7523c1d59c8f Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
6637766c-732c-4533-b15c-43e3fb60e34c Environmental → Air → Long-term EF 3.1 kg 2
40682baa-6083-49bc-b14f-961e08d5bd4f Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
987c2b55-326e-47c2-99e6-df6d46ac0522 Environmental → Air → Unknown EF 3.1 kg 2
a8b356e3-97bf-4f67-8169-c7fd06786a70 Environmental → Ground → Agricultural EF 3.1 kg 0
304d7b9f-76e3-4b1c-a2c7-ba84f4985ca9 Environmental → Ground → Non-agricultural EF 3.1 kg 0
c862f4ab-785e-49e8-bffd-776f814ee623 Environmental → Ground → Unknown EF 3.1 kg 0
131d6490-c4d9-4382-a6a2-893b1c1fcf9a Environmental → Water → Long-term EF 3.1 kg 0
b53b7152-7ee8-456b-8f0c-f4e6e7b57529 Environmental → Water → Ocean EF 3.1 kg 0
81569298-a88e-48f8-bd19-fdbd48b7446d Environmental → Water → Surface water EF 3.1 kg 0
1a013234-b5a0-40c6-8a94-b64666c468c2 Environmental → Water → Unknown EF 3.1 kg 0

History

Everything that changed this substance (44 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-1acb7c4a304b8a4a",
  "prefLabel": [
    {
      "@value": "PFPMIE",
      "@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": [],
  "properties": {
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      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C6F14O3"
      ],
      "attested_by": {
        "C6F14O3": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C(C(OC(OC(F)(F)F)(F)F)(F)F)(C(F)(F)F)(OC(F)(F)F)F"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "DWDSPARIQHQUCN-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "DWDSPARIQHQUCN-UHFFFAOYSA-N": [
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          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
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          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C(C(OC(OC(F)(F)F)(F)F)(F)F)(C(F)(F)F)(OC(F)(F)F)F"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "@value": [
        "C(C(OC(OC(F)(F)F)(F)F)(F)F)(C(F)(F)F)(OC(F)(F)F)F"
      ],
      "attested_by": {
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        ]
      },
      "rdfs:label": "SMILES",
      "provenance": [
        {
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          "prov:wasDerivedFrom": "pubchem.props.SMILES"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
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          "prov:hadPrimarySource": [
            "C(C(OC(OC(F)(F)F)(F)F)(F)F)(C(F)(F)F)(OC(F)(F)F)F"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "@value": [
        "InChI=1S/C6F14O3/c7-1(2(8,9)10,21-4(13,14)15)3(11,12)22-6(19,20)23-5(16,17)18"
      ],
      "attested_by": {
        "InChI=1S/C6F14O3/c7-1(2(8,9)10,21-4(13,14)15)3(11,12)22-6(19,20)23-5(16,17)18": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChI",
      "provenance": [
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:52991866"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChI"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C(C(OC(OC(F)(F)F)(F)F)(F)F)(C(F)(F)F)(OC(F)(F)F)F"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "@value": [
        "1-[bis(fluoranyl)-(trifluoromethyloxy)methoxy]-1,1,2,3,3,3-hexakis(fluoranyl)-2-(trifluoromethyloxy)propane",
        "1-[difluoro(trifluoromethoxy)methoxy]-1,1,2,3,3,3-hexafluoro-2-(trifluoromethoxy)propane"
      ],
      "attested_by": {
        "1-[bis(fluoranyl)-(trifluoromethyloxy)methoxy]-1,1,2,3,3,3-hexakis(fluoranyl)-2-(trifluoromethyloxy)propane": [
          "enrich_references.pubchem_semantic"
        ],
        "1-[difluoro(trifluoromethoxy)methoxy]-1,1,2,3,3,3-hexafluoro-2-(trifluoromethoxy)propane": [
          "enrich_references.pubchem_semantic"
        ]
      },
      "rdfs:label": "IUPAC name",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:52991866"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers.IUPAC Name"
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        386.035
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C(C(OC(OC(F)(F)F)(F)F)(F)F)(C(F)(F)F)(OC(F)(F)F)F"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C(C(OC(OC(F)(F)F)(F)F)(F)F)(C(F)(F)F)(OC(F)(F)F)F"
          ]
        }
      ],
      "attested_by": {
        "386.035": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
      "@id": "https://w3id.org/chemrof/monoisotopic_mass",
      "rdfs:label": "Monoisotopic mass",
      "@value": [
        385.962389
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C(C(OC(OC(F)(F)F)(F)F)(F)F)(C(F)(F)F)(OC(F)(F)F)F"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C(C(OC(OC(F)(F)F)(F)F)(F)F)(C(F)(F)F)(OC(F)(F)F)F"
          ]
        }
      ],
      "attested_by": {
        "385.962389": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=1309353-34-1",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
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        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID701027294",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[1309353-34-1]"
      }
    },
    {
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    {
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      "provenance": {
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        "prov:wasDerivedFrom": "pubchem.identifiers[1309353-34-1]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "131d6490-c4d9-4382-a6a2-893b1c1fcf9a",
    "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": [
        "1309353-34-1"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=1309353-34-1"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=1309353-34-1"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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