Consensus flow list

Identity

Type
Chemical salt
CAS
1220100-43-5
EC
700-737-4
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for N,n'-bis[2-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl]-n,n,n',n'-tetramethylethane-1,2-diaminium Dichloride

Alternative labels

1

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string YOUIINCKRXWFQD-UHFFFAOYSA-L
InChI2D string chemrof:inchi2d_string InChI=1S/C18H34F8N2O4.2ClH/c1-27(2,7-13(29)9-31-11-17(23,24)15(19)20)5-6-28(3,4)8-14(30)10-32-12-18(25,26)16(21)22;;/h13-16,29-30H,5-12H2,1-4H3;2*1H/q+2;;/p-2
IUPAC name chemrof:IUPAC_name 1,2-Ethanediaminium, N1,N2-bis[2-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl]-N1,N1,N2,N2-tetramethyl-, chloride (1:2)
Molecular formula chemrof:molecular_formula C18H34Cl2F8N2O4
Molecular mass chemrof:molecular_mass 565.37
Monoisotopic mass chemrof:monoisotopic_mass 564.176789
SMILES string chemrof:smiles_string C[N+](C)(CC[N+](C)(C)CC(O)COCC(F)(F)C(F)F)CC(O)COCC(F)(F)C(F)F.[Cl-].[Cl-]

Known URLs

5

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=1220100-43-5 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.215.773 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID20893411 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/138396273 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q82871298 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
55209b80-9791-4708-899f-7fd1d4c07761 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
79fe630d-bc8d-490a-b343-0ca015b4a8e8 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
52dd1859-986a-4768-9b14-76e089ed2cd3 Environmental → Air → Indoor EF 3.1 kg 2
d6e41148-d16e-463b-bdf9-8096f5ae79c3 Environmental → Air → Long-term EF 3.1 kg 0
cc198640-ceb6-480c-af93-b2ecf56b5f6d Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
7ff43498-14b7-4ba4-9c18-c635cb8c99af Environmental → Air → Unknown EF 3.1 kg 2
6432a89c-0684-497c-92cf-2f84a093033b Environmental → Ground → Agricultural EF 3.1 kg 2
06426220-6638-4811-9629-c324d1fb6873 Environmental → Ground → Non-agricultural EF 3.1 kg 2
dd7ff3f1-b287-4589-967c-b6c6d5b9d84a Environmental → Ground → Unknown EF 3.1 kg 2
92d86ec5-85d0-49b2-b473-986fd4a54a37 Environmental → Water → Long-term EF 3.1 kg 0
84d5cfbd-7462-4a00-a64c-a10f6c744bbf Environmental → Water → Ocean EF 3.1 kg 2
89704beb-1e65-4a16-8c8d-0e89dde92ee0 Environmental → Water → Surface water EF 3.1 kg 2
c2a729fd-5681-44c2-8910-6244eb369292 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-a3ef6261268b9887",
  "prefLabel": [
    {
      "@value": "N,n'-bis[2-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl]-n,n,n',n'-tetramethylethane-1,2-diaminium Dichloride",
      "@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": "1,2-Ethanediaminium, N1,N2-bis[2-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl]-N1,N1,N2,N2-tetramethyl-, chloride (1:2)",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:1220100-43-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=1220100-43-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C18H34Cl2F8N2O4"
      ],
      "attested_by": {
        "C18H34Cl2F8N2O4": [
          "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:138396273"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C[N+](C)(CC[N+](C)(C)CC(O)COCC(F)(F)C(F)F)CC(O)COCC(F)(F)C(F)F.[Cl-].[Cl-]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "YOUIINCKRXWFQD-UHFFFAOYSA-L"
      ],
      "attested_by": {
        "YOUIINCKRXWFQD-UHFFFAOYSA-L": [
          "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:138396273"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C[N+](C)(CC[N+](C)(C)CC(O)COCC(F)(F)C(F)F)CC(O)COCC(F)(F)C(F)F.[Cl-].[Cl-]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "C[N+](C)(CC[N+](C)(C)CC(O)COCC(F)(F)C(F)F)CC(O)COCC(F)(F)C(F)F.[Cl-].[Cl-]"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "1,2-Ethanediaminium, N1,N2-bis[2-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl]-N1,N1,N2,N2-tetramethyl-, chloride (1:2)"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C[N+](C)(CC[N+](C)(C)CC(O)COCC(F)(F)C(F)F)CC(O)COCC(F)(F)C(F)F.[Cl-].[Cl-]"
          ]
        }
      ],
      "attested_by": {
        "C[N+](C)(CC[N+](C)(C)CC(O)COCC(F)(F)C(F)F)CC(O)COCC(F)(F)C(F)F.[Cl-].[Cl-]": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C18H34F8N2O4.2ClH/c1-27(2,7-13(29)9-31-11-17(23,24)15(19)20)5-6-28(3,4)8-14(30)10-32-12-18(25,26)16(21)22;;/h13-16,29-30H,5-12H2,1-4H3;2*1H/q+2;;/p-2"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "1,2-Ethanediaminium, N1,N2-bis[2-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl]-N1,N1,N2,N2-tetramethyl-, chloride (1:2)"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C[N+](C)(CC[N+](C)(C)CC(O)COCC(F)(F)C(F)F)CC(O)COCC(F)(F)C(F)F.[Cl-].[Cl-]"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C18H34F8N2O4.2ClH/c1-27(2,7-13(29)9-31-11-17(23,24)15(19)20)5-6-28(3,4)8-14(30)10-32-12-18(25,26)16(21)22;;/h13-16,29-30H,5-12H2,1-4H3;2*1H/q+2;;/p-2": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "1,2-Ethanediaminium, N1,N2-bis[2-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl]-N1,N1,N2,N2-tetramethyl-, chloride (1:2)"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "1,2-Ethanediaminium, N1,N2-bis[2-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl]-N1,N1,N2,N2-tetramethyl-, chloride (1:2)"
        ]
      },
      "attested_by": {
        "1,2-Ethanediaminium, N1,N2-bis[2-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl]-N1,N1,N2,N2-tetramethyl-, chloride (1:2)": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        565.37
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C[N+](C)(CC[N+](C)(C)CC(COCC(C(F)F)(F)F)O)CC(COCC(C(F)F)(F)F)O.[Cl-].[Cl-]"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C[N+](C)(CC[N+](C)(C)CC(O)COCC(F)(F)C(F)F)CC(O)COCC(F)(F)C(F)F.[Cl-].[Cl-]"
          ]
        }
      ],
      "attested_by": {
        "565.37": [
          "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": [
        564.176789
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C[N+](C)(CC[N+](C)(C)CC(COCC(C(F)F)(F)F)O)CC(COCC(C(F)F)(F)F)O.[Cl-].[Cl-]"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C[N+](C)(CC[N+](C)(C)CC(O)COCC(F)(F)C(F)F)CC(O)COCC(F)(F)C(F)F.[Cl-].[Cl-]"
          ]
        }
      ],
      "attested_by": {
        "564.176789": [
          "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/100.215.773",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:138396273;CAS:1220100-43-5"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[1220100-43-5]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=1220100-43-5",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "1220100-43-5"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID20893411",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:138396273;CAS:1220100-43-5"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[1220100-43-5]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/138396273",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:138396273;CAS:1220100-43-5"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[1220100-43-5]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q82871298",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:138396273;CAS:1220100-43-5"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[1220100-43-5]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "06426220-6638-4811-9629-c324d1fb6873",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "multi_component_ionic",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/ChemicalSalt"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.multi_component_ionic"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "1220100-43-5"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=1220100-43-5"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=1220100-43-5"
        }
      ],
      "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": [
        "700-737-4"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=700-737-4"
      ],
      "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/ChemicalSalt"
  ]
}

Keyboard

?
Show or hide this map
Esc
Close

More as the sections are built.