Consensus flow list

Identity

Type
Neutral molecule
CAS
78522-47-1
EC
Origin
EF 3.1 hybrid_name_cas_v1
Changes
41 across every transformer

Structure

Structure diagram for HFE-236ca12 (HG-10)

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string AENINUZHGRRKOE-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C3H2F6O2/c4-1(5)10-3(8,9)11-2(6)7/h1-2H
IUPAC name chemrof:IUPAC_name bis(difluoromethoxy)-difluoro-methane, bis(difluoromethoxy)-difluoromethane, bis[bis(fluoranyl)methoxy]-bis(fluoranyl)methane
Molecular formula chemrof:molecular_formula C3H2F6O2
Molecular mass chemrof:molecular_mass 184.035
Monoisotopic mass chemrof:monoisotopic_mass 183.995899
SMILES string chemrof:smiles_string C(OC(OC(F)F)(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=78522-47-1 enrich_references.consensus_cas_link
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID601027291 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J845.832D enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/10130251 enrich_references.pubchem_compound

Elementary flows

10
Flow Context Source Unit CFs
c146e9f2-ab89-4eaf-8934-d36262367aa4 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
773b000b-c520-4b20-81b3-317355758916 Environmental → Air → Long-term EF 3.1 kg 2
025cf5bc-a9a2-43be-a0da-5451ce5a9bb2 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
130adc46-3eaf-43b3-92b2-1c4f169d902b Environmental → Air → Unknown EF 3.1 kg 2
04dc796c-903f-43ce-89c1-9181d96dd287 Environmental → Ground → Non-agricultural EF 3.1 kg 0
999fc006-6334-48be-be1b-2a57877c97bb Environmental → Ground → Unknown EF 3.1 kg 0
d3969b0e-a4f3-4c43-bead-79d444a00195 Environmental → Water → Long-term EF 3.1 kg 0
e04060b3-588f-45c0-93c4-f6e5f8800e26 Environmental → Water → Ocean EF 3.1 kg 0
61a23ece-2c80-44bf-92cb-54ebdc0ff9e0 Environmental → Water → Surface water EF 3.1 kg 0
b3f342dd-281f-47e5-8a57-ddf2879af8ef Environmental → Water → Unknown EF 3.1 kg 0

History

Everything that changed this substance (41 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-8266a59a811ae3ca",
  "prefLabel": [
    {
      "@value": "HFE-236ca12 (HG-10)",
      "@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": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C3H2F6O2"
      ],
      "attested_by": {
        "C3H2F6O2": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:10130251"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C(OC(OC(F)F)(F)F)(F)F"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "AENINUZHGRRKOE-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "AENINUZHGRRKOE-UHFFFAOYSA-N": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:10130251"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C(OC(OC(F)F)(F)F)(F)F"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "@value": [
        "C(OC(OC(F)F)(F)F)(F)F"
      ],
      "attested_by": {
        "C(OC(OC(F)F)(F)F)(F)F": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "SMILES",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:10130251"
          ],
          "prov:wasDerivedFrom": "pubchem.props.SMILES"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C(OC(OC(F)F)(F)F)(F)F"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "@value": [
        "InChI=1S/C3H2F6O2/c4-1(5)10-3(8,9)11-2(6)7/h1-2H"
      ],
      "attested_by": {
        "InChI=1S/C3H2F6O2/c4-1(5)10-3(8,9)11-2(6)7/h1-2H": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChI",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:10130251"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChI"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C(OC(OC(F)F)(F)F)(F)F"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "@value": [
        "bis(difluoromethoxy)-difluoro-methane",
        "bis(difluoromethoxy)-difluoromethane",
        "bis[bis(fluoranyl)methoxy]-bis(fluoranyl)methane"
      ],
      "attested_by": {
        "bis(difluoromethoxy)-difluoro-methane": [
          "enrich_references.pubchem_semantic"
        ],
        "bis(difluoromethoxy)-difluoromethane": [
          "enrich_references.pubchem_semantic"
        ],
        "bis[bis(fluoranyl)methoxy]-bis(fluoranyl)methane": [
          "enrich_references.pubchem_semantic"
        ]
      },
      "rdfs:label": "IUPAC name",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:10130251"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers.IUPAC Name"
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        184.035
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C(OC(OC(F)F)(F)F)(F)F"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C(OC(OC(F)F)(F)F)(F)F"
          ]
        }
      ],
      "attested_by": {
        "184.035": [
          "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": [
        183.995899
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C(OC(OC(F)F)(F)F)(F)F"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C(OC(OC(F)F)(F)F)(F)F"
          ]
        }
      ],
      "attested_by": {
        "183.995899": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J845.832D",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:10130251;CAS:78522-47-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[78522-47-1]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=78522-47-1",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "78522-47-1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID601027291",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:10130251;CAS:78522-47-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[78522-47-1]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/10130251",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:10130251;CAS:78522-47-1"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[78522-47-1]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "025cf5bc-a9a2-43be-a0da-5451ce5a9bb2",
    "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": [
        "78522-47-1"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=78522-47-1"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=78522-47-1"
        }
      ],
      "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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