Consensus flow list

Identity

Type
Chemical salt
CAS
110528-94-4
EC
807-137-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 2-hydroxy-n,n'-bis(2-hydroxyethyl)-n,n,n',n'-tetramethylpropane-1,3-diaminium Dichloride

Alternative labels

3

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string BWDWHFVTDDCJOY-UHFFFAOYSA-L
InChI2D string chemrof:inchi2d_string InChI=1S/C11H28N2O3.2ClH/c1-12(2,5-7-14)9-11(16)10-13(3,4)6-8-15;;/h11,14-16H,5-10H2,1-4H3;2*1H/q+2;;/p-2
IUPAC name chemrof:IUPAC_name 1,3-Propanediaminium, 2-hydroxy-N,N′-bis(2-hydroxyethyl)-N,N,N′,N′-tetramethyl-, dichloride
Molecular formula chemrof:molecular_formula C11H28Cl2N2O3
Molecular mass chemrof:molecular_mass 307.262
Monoisotopic mass chemrof:monoisotopic_mass 306.147698
SMILES string chemrof:smiles_string C[N+](C)(CCO)CC(O)C[N+](C)(C)CCO.[Cl-].[Cl-]

Known URLs

7

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=110528-94-4 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.234.630 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID7074583 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/1EO3O1X7HG enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/13949876 enrich_references.pubchem_compound
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/1492301 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q27252331 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
e06564a5-d6ad-4e4c-9784-0ce09847b6c7 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
e1a1d385-53d6-47ee-b30b-d76c54278185 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
1d225b5e-116d-4911-9876-c64bb003be80 Environmental → Air → Indoor EF 3.1 kg 2
66d423ef-deff-4e2b-9b82-56aeb49176fe Environmental → Air → Long-term EF 3.1 kg 0
5eeb866d-2e3d-40d3-83a5-472393de20c6 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
5029e764-6231-4c5e-9e71-7166d8f3cfa1 Environmental → Air → Unknown EF 3.1 kg 2
726c744b-8884-47f3-a94f-d571af96f357 Environmental → Ground → Agricultural EF 3.1 kg 2
8876aa61-7332-4db9-b2c5-45738a64a7dd Environmental → Ground → Non-agricultural EF 3.1 kg 2
9ed6da18-a31d-4854-86f7-536895a95387 Environmental → Ground → Unknown EF 3.1 kg 2
f366d94d-bb19-4142-a5c3-3d44a1f7479a Environmental → Water → Long-term EF 3.1 kg 0
1c4d8c23-788b-48d7-9db8-ce5cb874bbad Environmental → Water → Ocean EF 3.1 kg 2
916b28ab-782e-4c27-9ef1-e8ed98a595fd Environmental → Water → Surface water EF 3.1 kg 2
1574f6ab-1dbe-48be-bfc9-49eeb6c7fff7 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-a9dba3f32196abb1",
  "prefLabel": [
    {
      "@value": "2-hydroxy-n,n'-bis(2-hydroxyethyl)-n,n,n',n'-tetramethylpropane-1,3-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": "1,3-Propanediaminium, 2-hydroxy-N,N′-bis(2-hydroxyethyl)-N,N,N′,N′-tetramethyl-, dichloride",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:110528-94-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=110528-94-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1,3-Propanediaminium, 2-hydroxy-N1,N3-bis(2-hydroxyethyl)-N1,N1,N3,N3-tetramethyl-, chloride (1:2)",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:110528-94-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=110528-94-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Hydroxypropylbishydroxyethyldimonium chloride",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:110528-94-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=110528-94-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C11H28Cl2N2O3"
      ],
      "attested_by": {
        "C11H28Cl2N2O3": [
          "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:13949876"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C[N+](C)(CCO)CC(O)C[N+](C)(C)CCO.[Cl-].[Cl-]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "BWDWHFVTDDCJOY-UHFFFAOYSA-L"
      ],
      "attested_by": {
        "BWDWHFVTDDCJOY-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:13949876"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C[N+](C)(CCO)CC(O)C[N+](C)(C)CCO.[Cl-].[Cl-]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "C[N+](C)(CCO)CC(O)C[N+](C)(C)CCO.[Cl-].[Cl-]"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "1,3-Propanediaminium, 2-hydroxy-N,N′-bis(2-hydroxyethyl)-N,N,N′,N′-tetramethyl-, dichloride"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C[N+](C)(CCO)CC(O)C[N+](C)(C)CCO.[Cl-].[Cl-]"
          ]
        }
      ],
      "attested_by": {
        "C[N+](C)(CCO)CC(O)C[N+](C)(C)CCO.[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/C11H28N2O3.2ClH/c1-12(2,5-7-14)9-11(16)10-13(3,4)6-8-15;;/h11,14-16H,5-10H2,1-4H3;2*1H/q+2;;/p-2"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "1,3-Propanediaminium, 2-hydroxy-N,N′-bis(2-hydroxyethyl)-N,N,N′,N′-tetramethyl-, dichloride"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C[N+](C)(CCO)CC(O)C[N+](C)(C)CCO.[Cl-].[Cl-]"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C11H28N2O3.2ClH/c1-12(2,5-7-14)9-11(16)10-13(3,4)6-8-15;;/h11,14-16H,5-10H2,1-4H3;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": [
        "1,3-Propanediaminium, 2-hydroxy-N,N′-bis(2-hydroxyethyl)-N,N,N′,N′-tetramethyl-, dichloride"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "1,3-Propanediaminium, 2-hydroxy-N,N′-bis(2-hydroxyethyl)-N,N,N′,N′-tetramethyl-, dichloride"
        ]
      },
      "attested_by": {
        "1,3-Propanediaminium, 2-hydroxy-N,N′-bis(2-hydroxyethyl)-N,N,N′,N′-tetramethyl-, dichloride": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        307.262
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C[N+](C)(CCO)CC(C[N+](C)(C)CCO)O.[Cl-].[Cl-]"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C[N+](C)(CCO)CC(O)C[N+](C)(C)CCO.[Cl-].[Cl-]"
          ]
        }
      ],
      "attested_by": {
        "307.262": [
          "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": [
        306.147698
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C[N+](C)(CCO)CC(C[N+](C)(C)CCO)O.[Cl-].[Cl-]"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C[N+](C)(CCO)CC(O)C[N+](C)(C)CCO.[Cl-].[Cl-]"
          ]
        }
      ],
      "attested_by": {
        "306.147698": [
          "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/100.234.630",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:13949876;CAS:110528-94-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[110528-94-4]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=110528-94-4",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "110528-94-4"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID7074583",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:13949876;CAS:110528-94-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[110528-94-4]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/1EO3O1X7HG",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:13949876;CAS:110528-94-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[110528-94-4]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/13949876",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:13949876;CAS:110528-94-4"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[110528-94-4]"
      }
    },
    {
      "@id": "https://rxnav.nlm.nih.gov/id/rxnorm/1492301",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:13949876;CAS:110528-94-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[110528-94-4]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q27252331",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:13949876;CAS:110528-94-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[110528-94-4]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "1574f6ab-1dbe-48be-bfc9-49eeb6c7fff7",
    "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": [
        "110528-94-4"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=110528-94-4"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=110528-94-4"
        }
      ],
      "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": [
        "807-137-2"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=807-137-2"
      ],
      "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.