Consensus flow list

Identity

Type
Neutral molecule
CAS
156053-88-2
EC
Origin
EF 3.1 hybrid_name_cas_v1
Changes
44 across every transformer

Structure

Structure diagram for HFE-338mcf2

This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string PWUUTIKGSUITSX-UHFFFAOYSA-N, ZOMISZRVOJQGOT-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C4H2F8O/c5-2(6,7)1-13-4(11,12)3(8,9)10/h1H2, InChI=1S/C8H2F16O/c9-3(10,7(19,20)21)1(5(13,14)15)25-2(6(16,17)18)4(11,12)8(22,23)24/h1-2H
IUPAC name chemrof:IUPAC_name 1,1,1,2,2,4,4,4-octafluoro-3-(1,1,1,3,3,4,4,4-octafluorobutan-2-yloxy)butane, 1,1,1,2,2,4,4,4-octafluoro-3-[2,2,3,3,3-pentafluoro-1-(trifluoromethyl)propoxy]butane, 1,1,1,2,2,4,4,4-octakis(fluoranyl)-3-[1,1,1,3,3,4,4,4-octakis(fluoranyl)butan-2-yloxy]butane, 1,1,1,2,2-pentafluoro-2-(2,2,2-trifluoroethoxy)ethane, 1,1,1,2,2-pentakis(fluoranyl)-2-[2,2,2-tris(fluoranyl)ethoxy]ethane
Molecular formula chemrof:molecular_formula C4H2F8O, C8H2F16O
SMILES string chemrof:smiles_string C(C(C(F)(F)F)(F)F)(C(F)(F)F)OC(C(C(F)(F)F)(F)F)C(F)(F)F, C(C(F)(F)F)OC(C(F)(F)F)(F)F

Known URLs

6

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=156053-88-2 enrich_references.consensus_cas_link
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID90379752 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J744.272F enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/2775955 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/87200980 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q66084529 enrich_references.pubchem_identifier_url

Elementary flows

11
Flow Context Source Unit CFs
881e1f3c-76a8-477e-9613-1acb93567d90 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
7f298af9-2bfa-45ca-b1d3-59bd42b922e2 Environmental → Air → Long-term EF 3.1 kg 2
7746ae56-9948-4cc2-9d85-0b254e3a35c1 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
83f751d7-e795-49f6-a132-b9eabccd3546 Environmental → Air → Unknown EF 3.1 kg 2
8516ac57-a1b8-4f6e-ada0-99f5dd5219ec Environmental → Ground → Agricultural EF 3.1 kg 0
c0e66327-1bfe-4db5-92e9-661dfdf1db5c Environmental → Ground → Non-agricultural EF 3.1 kg 0
25ae5786-7274-4849-9f85-d22739f0fddf Environmental → Ground → Unknown EF 3.1 kg 0
020380f5-d339-4058-b950-14578774b0a3 Environmental → Water → Long-term EF 3.1 kg 0
a48163cd-6c46-4a7b-85e8-748b13842d3f Environmental → Water → Ocean EF 3.1 kg 0
461f3bca-70e5-40aa-87de-45c5487dbc84 Environmental → Water → Surface water EF 3.1 kg 0
cec0aa4d-8a96-482f-8ac3-9da70fe39ea3 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-5cdfe1841b204ec7",
  "prefLabel": [
    {
      "@value": "HFE-338mcf2",
      "@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": [
        "C4H2F8O",
        "C8H2F16O"
      ],
      "attested_by": {
        "C4H2F8O": [
          "enrich_references.pubchem_semantic"
        ],
        "C8H2F16O": [
          "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:2775955",
            "CID:87200980"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C(C(C(F)(F)F)(F)F)(C(F)(F)F)OC(C(C(F)(F)F)(F)F)C(F)(F)F"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "PWUUTIKGSUITSX-UHFFFAOYSA-N",
        "ZOMISZRVOJQGOT-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "PWUUTIKGSUITSX-UHFFFAOYSA-N": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ],
        "ZOMISZRVOJQGOT-UHFFFAOYSA-N": [
          "enrich_references.pubchem_semantic"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C(C(C(F)(F)F)(F)F)(C(F)(F)F)OC(C(C(F)(F)F)(F)F)C(F)(F)F"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "@value": [
        "C(C(C(F)(F)F)(F)F)(C(F)(F)F)OC(C(C(F)(F)F)(F)F)C(F)(F)F",
        "C(C(F)(F)F)OC(C(F)(F)F)(F)F"
      ],
      "attested_by": {
        "C(C(C(F)(F)F)(F)F)(C(F)(F)F)OC(C(C(F)(F)F)(F)F)C(F)(F)F": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ],
        "C(C(F)(F)F)OC(C(F)(F)F)(F)F": [
          "enrich_references.pubchem_semantic"
        ]
      },
      "rdfs:label": "SMILES",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:2775955",
            "CID:87200980"
          ],
          "prov:wasDerivedFrom": "pubchem.props.SMILES"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C(C(C(F)(F)F)(F)F)(C(F)(F)F)OC(C(C(F)(F)F)(F)F)C(F)(F)F"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "@value": [
        "InChI=1S/C4H2F8O/c5-2(6,7)1-13-4(11,12)3(8,9)10/h1H2",
        "InChI=1S/C8H2F16O/c9-3(10,7(19,20)21)1(5(13,14)15)25-2(6(16,17)18)4(11,12)8(22,23)24/h1-2H"
      ],
      "attested_by": {
        "InChI=1S/C4H2F8O/c5-2(6,7)1-13-4(11,12)3(8,9)10/h1H2": [
          "enrich_references.pubchem_semantic"
        ],
        "InChI=1S/C8H2F16O/c9-3(10,7(19,20)21)1(5(13,14)15)25-2(6(16,17)18)4(11,12)8(22,23)24/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:2775955",
            "CID:87200980"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChI"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C(C(C(F)(F)F)(F)F)(C(F)(F)F)OC(C(C(F)(F)F)(F)F)C(F)(F)F"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "@value": [
        "1,1,1,2,2,4,4,4-octafluoro-3-(1,1,1,3,3,4,4,4-octafluorobutan-2-yloxy)butane",
        "1,1,1,2,2,4,4,4-octafluoro-3-[2,2,3,3,3-pentafluoro-1-(trifluoromethyl)propoxy]butane",
        "1,1,1,2,2,4,4,4-octakis(fluoranyl)-3-[1,1,1,3,3,4,4,4-octakis(fluoranyl)butan-2-yloxy]butane",
        "1,1,1,2,2-pentafluoro-2-(2,2,2-trifluoroethoxy)ethane",
        "1,1,1,2,2-pentakis(fluoranyl)-2-[2,2,2-tris(fluoranyl)ethoxy]ethane"
      ],
      "attested_by": {
        "1,1,1,2,2,4,4,4-octafluoro-3-(1,1,1,3,3,4,4,4-octafluorobutan-2-yloxy)butane": [
          "enrich_references.pubchem_semantic"
        ],
        "1,1,1,2,2,4,4,4-octafluoro-3-[2,2,3,3,3-pentafluoro-1-(trifluoromethyl)propoxy]butane": [
          "enrich_references.pubchem_semantic"
        ],
        "1,1,1,2,2,4,4,4-octakis(fluoranyl)-3-[1,1,1,3,3,4,4,4-octakis(fluoranyl)butan-2-yloxy]butane": [
          "enrich_references.pubchem_semantic"
        ],
        "1,1,1,2,2-pentafluoro-2-(2,2,2-trifluoroethoxy)ethane": [
          "enrich_references.pubchem_semantic"
        ],
        "1,1,1,2,2-pentakis(fluoranyl)-2-[2,2,2-tris(fluoranyl)ethoxy]ethane": [
          "enrich_references.pubchem_semantic"
        ]
      },
      "rdfs:label": "IUPAC name",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:2775955",
          "CID:87200980"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers.IUPAC Name"
      }
    }
  },
  "references": [
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J744.272F",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:2775955;CAS:156053-88-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[156053-88-2]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=156053-88-2",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "156053-88-2"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
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        "prov:wasAttributedTo": "consensus-flow-list",
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    {
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        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[156053-88-2]"
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    {
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        "prov:wasDerivedFrom": "pubchem.by_cas[156053-88-2]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q66084529",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "CID:2775955;CAS:156053-88-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[156053-88-2]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "020380f5-d339-4058-b950-14578774b0a3",
    "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": [
        "156053-88-2"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=156053-88-2"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=156053-88-2"
        }
      ],
      "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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