Reaction Mass Of Difluoro{[(4s,5r)-2,2,4,5-tetrafluoro-5-(trifluoromethoxy)-1,3-dioxolan-4-yl]oxy}acetic Acid, Difluoro{[(4r,5s)-2,2,4,5-tetrafluoro-5-(trifluoromethoxy)-1,3-dioxolan-4-yl]oxy}acetic Acid, Difluoro{[(4s,5s)-2,2,4,5-tetrafluoro-5-(trifluoromethoxy)-1,3-dioxolan-4-yl]oxy}acetic Acid And Difluoro{[(4r,5r)-2,2,4,5-tetrafluoro-5-(trifluoromethoxy)-1,3-dioxolan-4-yl]oxy}acetic Acid

2,2-Difluoro-2-[[2,2,4,5-tetrafluoro-5-(trifluoromethoxy)-1,3-dioxolan-4-yl]oxy]acetic acid
Acetic acid, 2,2-difluoro-2-[[2,2,4,5-tetrafluoro-5-(trifluoromethoxy)-1,3-dioxolan-4-yl]oxy]-
C6O4
P5MeODioxoAc

Property	Value
InChI2D key string chemrof:inchi2d_key_string	CJAXBZSIMAURNW-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string	InChI=1S/C6HF9O6/c7-2(8,1(16)17)18-3(9)4(10,19-5(11,12)13)21-6(14,15)20-3/h(H,16,17)
IUPAC name chemrof:IUPAC_name	2,2-Difluoro-2-[[2,2,4,5-tetrafluoro-5-(trifluoromethoxy)-1,3-dioxolan-4-yl]oxy]acetic acid
Molecular formula chemrof:molecular_formula	C6HF9O6
Molecular mass chemrof:molecular_mass	340.05
Monoisotopic mass chemrof:monoisotopic_mass	339.962942
SMILES string chemrof:smiles_string	O=C(O)C(F)(F)OC1(F)OC(F)(F)OC1(F)OC(F)(F)F

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=1190931-41-9	enrich_references.pubchem_identifier_url
chem.echa.europa.eu	https://chem.echa.europa.eu/100.207.412	enrich_references.pubchem_identifier_url
comptox.epa.gov	https://comptox.epa.gov/dashboard/DTXSID60882627	enrich_references.pubchem_identifier_url
PubChem	https://pubchem.ncbi.nlm.nih.gov/compound/145865716	enrich_references.pubchem_compound
wikidata.org	https://www.wikidata.org/wiki/Q106457684	enrich_references.pubchem_identifier_url
wikidata.org	https://www.wikidata.org/wiki/Q126613944	enrich_references.pubchem_identifier_url

Flow	Context	Source	Unit	CFs
7a56ba8d-7264-4825-8cd3-957e70c4f847	Environmental → Air → Aircraft cruise height	EF 3.1	kg	2
8df121d4-6519-4613-a16c-573fb5104862	Environmental → Air → Ground level → Urban (>1000 people/square mile)	EF 3.1	kg	2
90125156-41bd-4f04-8b90-1a2b370e8fd9	Environmental → Air → Indoor	EF 3.1	kg	2
2e5b0a56-4d6c-4b3f-bdfd-8707f269c24c	Environmental → Air → Long-term	EF 3.1	kg	0
328ddfbb-0d39-44c7-9a87-df497b409629	Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile)	EF 3.1	kg	2
cc23054e-3da5-4d55-904e-4ed849edfc95	Environmental → Air → Unknown	EF 3.1	kg	2
fc1b72ac-5f4a-42e9-9ff4-d589ef5fa7e9	Environmental → Ground → Agricultural	EF 3.1	kg	2
ac82159a-460c-4c32-b09d-ade4fc5634af	Environmental → Ground → Non-agricultural	EF 3.1	kg	2
4dc9a425-cfcf-444a-b080-d76e13622d44	Environmental → Ground → Unknown	EF 3.1	kg	2
ff53dd60-f7db-439c-9199-7935dc4fb4ae	Environmental → Water → Long-term	EF 3.1	kg	0
b57ae196-02d3-4d57-b448-d06cfd10f013	Environmental → Water → Ocean	EF 3.1	kg	2
b9dca7ee-f416-4031-a8a5-8d6f95786585	Environmental → Water → Surface water	EF 3.1	kg	2
658a5d90-bf9a-4f70-943e-04aa09bfb59c	Environmental → Water → Unknown	EF 3.1	kg	2

Everything that changed this substance (54 changes)

Open the changes page

Flow object JSON

{
  "flow_object_id": "fo-2e792328fe58d8a8",
  "prefLabel": [
    {
      "@value": "Reaction Mass Of Difluoro{[(4s,5r)-2,2,4,5-tetrafluoro-5-(trifluoromethoxy)-1,3-dioxolan-4-yl]oxy}acetic Acid, Difluoro{[(4r,5s)-2,2,4,5-tetrafluoro-5-(trifluoromethoxy)-1,3-dioxolan-4-yl]oxy}acetic Acid, Difluoro{[(4s,5s)-2,2,4,5-tetrafluoro-5-(trifluoromethoxy)-1,3-dioxolan-4-yl]oxy}acetic Acid And Difluoro{[(4r,5r)-2,2,4,5-tetrafluoro-5-(trifluoromethoxy)-1,3-dioxolan-4-yl]oxy}acetic Acid",
      "@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": "2,2-Difluoro-2-[[2,2,4,5-tetrafluoro-5-(trifluoromethoxy)-1,3-dioxolan-4-yl]oxy]acetic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:1190931-41-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=1190931-41-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Acetic acid, 2,2-difluoro-2-[[2,2,4,5-tetrafluoro-5-(trifluoromethoxy)-1,3-dioxolan-4-yl]oxy]-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:1190931-41-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=1190931-41-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "C6O4",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:1190931-41-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=1190931-41-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "P5MeODioxoAc",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:1190931-41-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=1190931-41-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C6HF9O6"
      ],
      "attested_by": {
        "C6HF9O6": [
          "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:145865716"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=C(O)C(F)(F)OC1(F)OC(F)(F)OC1(F)OC(F)(F)F"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "CJAXBZSIMAURNW-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "CJAXBZSIMAURNW-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:145865716"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=C(O)C(F)(F)OC1(F)OC(F)(F)OC1(F)OC(F)(F)F"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "O=C(O)C(F)(F)OC1(F)OC(F)(F)OC1(F)OC(F)(F)F"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "2,2-Difluoro-2-[[2,2,4,5-tetrafluoro-5-(trifluoromethoxy)-1,3-dioxolan-4-yl]oxy]acetic acid"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=C(O)C(F)(F)OC1(F)OC(F)(F)OC1(F)OC(F)(F)F"
          ]
        }
      ],
      "attested_by": {
        "O=C(O)C(F)(F)OC1(F)OC(F)(F)OC1(F)OC(F)(F)F": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C6HF9O6/c7-2(8,1(16)17)18-3(9)4(10,19-5(11,12)13)21-6(14,15)20-3/h(H,16,17)"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "2,2-Difluoro-2-[[2,2,4,5-tetrafluoro-5-(trifluoromethoxy)-1,3-dioxolan-4-yl]oxy]acetic acid"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=C(O)C(F)(F)OC1(F)OC(F)(F)OC1(F)OC(F)(F)F"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C6HF9O6/c7-2(8,1(16)17)18-3(9)4(10,19-5(11,12)13)21-6(14,15)20-3/h(H,16,17)": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "2,2-Difluoro-2-[[2,2,4,5-tetrafluoro-5-(trifluoromethoxy)-1,3-dioxolan-4-yl]oxy]acetic acid"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "2,2-Difluoro-2-[[2,2,4,5-tetrafluoro-5-(trifluoromethoxy)-1,3-dioxolan-4-yl]oxy]acetic acid"
        ]
      },
      "attested_by": {
        "2,2-Difluoro-2-[[2,2,4,5-tetrafluoro-5-(trifluoromethoxy)-1,3-dioxolan-4-yl]oxy]acetic acid": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        340.05
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C(=O)(C(OC1(C(OC(O1)(F)F)(OC(F)(F)F)F)F)(F)F)O"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=C(O)C(F)(F)OC1(F)OC(F)(F)OC1(F)OC(F)(F)F"
          ]
        }
      ],
      "attested_by": {
        "340.05": [
          "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": [
        339.962942
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C(=O)(C(OC1(C(OC(O1)(F)F)(OC(F)(F)F)F)F)(F)F)O"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=C(O)C(F)(F)OC1(F)OC(F)(F)OC1(F)OC(F)(F)F"
          ]
        }
      ],
      "attested_by": {
        "339.962942": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
      "@id": "https://chem.echa.europa.eu/100.207.412",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:145865716;CAS:1190931-41-9"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[1190931-41-9]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=1190931-41-9",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:145865716;CAS:1190931-41-9"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[1190931-41-9]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID60882627",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:145865716;CAS:1190931-41-9"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[1190931-41-9]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/145865716",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:145865716;CAS:1190931-41-9"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[1190931-41-9]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q106457684",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:145865716;CAS:1190931-41-9"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[1190931-41-9]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q126613944",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:145865716;CAS:1190931-41-9"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[1190931-41-9]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "2e5b0a56-4d6c-4b3f-bdfd-8707f269c24c",
    "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": [
        "1190931-41-9"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=1190931-41-9"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=1190931-41-9"
        }
      ],
      "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": [
        "682-239-6"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=682-239-6"
      ],
      "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,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

Identity

Structure

Alternative labels

Properties

Known URLs

Elementary flows

History

Full record

Keyboard