Consensus flow list

Identity

Type
Neutral molecule
CAS
55349-01-4
EC
434-430-9
Origin
EF 3.1 hybrid_name_cas_v1
Changes
53 across every transformer

Structure

Structure diagram for E96096

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string CXPIOTOKMJNFSA-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C42H84N2O4/c1-3-5-7-23-31-39(45)33-25-17-13-9-11-15-19-27-35-41(47)43-37-29-21-22-30-38-44-42(48)36-28-20-16-12-10-14-18-26-34-40(46)32-24-8-6-4-2/h39-40,45-46H,3-38H2,1-2H3,(H,43,47)(H,44,48)
IUPAC name chemrof:IUPAC_name N,N′-1,6-Hexanediylbis[12-hydroxyoctadecanamide]
Molecular formula chemrof:molecular_formula C42H84N2O4
Molecular mass chemrof:molecular_mass 681.144
Monoisotopic mass chemrof:monoisotopic_mass 680.643109
SMILES string chemrof:smiles_string CCCCCCC(O)CCCCCCCCCCC(=O)NCCCCCCNC(=O)CCCCCCCCCCC(O)CCCCCC

Known URLs

1

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=55349-01-4 enrich_references.consensus_cas_link

Elementary flows

13
Flow Context Source Unit CFs
6dbe4af0-186d-4f62-b823-8f7c9df20f25 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
fa389ba3-482e-433c-9a7f-45764f262d68 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
65d8345f-8e50-4e68-a645-33f2f3792895 Environmental → Air → Indoor EF 3.1 kg 4
85ca8462-1d86-42a7-a5d1-13fdf070abff Environmental → Air → Long-term EF 3.1 kg 0
e6eba6bc-72d8-4446-9b54-9a4027efd23d Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
12196d38-b62e-4571-affe-beba28671540 Environmental → Air → Unknown EF 3.1 kg 4
596b2d14-d9f5-4735-9b73-fbf2d256e646 Environmental → Ground → Agricultural EF 3.1 kg 4
b0ca3857-9b71-4b7d-b811-09d6f4690469 Environmental → Ground → Non-agricultural EF 3.1 kg 4
657f947b-b4b0-49aa-a553-ddcfe2d558b0 Environmental → Ground → Unknown EF 3.1 kg 4
41715c1b-f964-4a78-a6f0-67c2fc97ba63 Environmental → Water → Long-term EF 3.1 kg 0
50b48766-bbc7-4476-ba4d-abbe14b4b908 Environmental → Water → Ocean EF 3.1 kg 4
34d85993-39cc-40d2-a32b-e2879a8cdb39 Environmental → Water → Surface water EF 3.1 kg 4
e928293f-bc48-48f3-ac5f-df600012e0fd Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (53 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-c5fa4ecdd2249d13",
  "prefLabel": [
    {
      "@value": "E96096",
      "@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/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "N,N′-1,6-Hexanediylbis[12-hydroxyoctadecanamide]"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "N,N′-1,6-Hexanediylbis[12-hydroxyoctadecanamide]"
        ]
      },
      "attested_by": {
        "N,N′-1,6-Hexanediylbis[12-hydroxyoctadecanamide]": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CCCCCCC(O)CCCCCCCCCCC(=O)NCCCCCCNC(=O)CCCCCCCCCCC(O)CCCCCC"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "N,N′-1,6-Hexanediylbis[12-hydroxyoctadecanamide]"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCC(O)CCCCCCCCCCC(=O)NCCCCCCNC(=O)CCCCCCCCCCC(O)CCCCCC"
          ]
        }
      ],
      "attested_by": {
        "CCCCCCC(O)CCCCCCCCCCC(=O)NCCCCCCNC(=O)CCCCCCCCCCC(O)CCCCCC": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C42H84N2O4/c1-3-5-7-23-31-39(45)33-25-17-13-9-11-15-19-27-35-41(47)43-37-29-21-22-30-38-44-42(48)36-28-20-16-12-10-14-18-26-34-40(46)32-24-8-6-4-2/h39-40,45-46H,3-38H2,1-2H3,(H,43,47)(H,44,48)"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "N,N′-1,6-Hexanediylbis[12-hydroxyoctadecanamide]"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCC(O)CCCCCCCCCCC(=O)NCCCCCCNC(=O)CCCCCCCCCCC(O)CCCCCC"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C42H84N2O4/c1-3-5-7-23-31-39(45)33-25-17-13-9-11-15-19-27-35-41(47)43-37-29-21-22-30-38-44-42(48)36-28-20-16-12-10-14-18-26-34-40(46)32-24-8-6-4-2/h39-40,45-46H,3-38H2,1-2H3,(H,43,47)(H,44,48)": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "rdfs:label": "InChIKey",
      "@value": [
        "CXPIOTOKMJNFSA-UHFFFAOYSA-N"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "rdkit_post_consensus",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CCCCCCC(O)CCCCCCCCCCC(=O)NCCCCCCNC(=O)CCCCCCCCCCC(O)CCCCCC"
        ]
      },
      "attested_by": {
        "CXPIOTOKMJNFSA-UHFFFAOYSA-N": [
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "rdfs:label": "Molecular formula",
      "@value": [
        "C42H84N2O4"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "rdkit_post_consensus",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CCCCCCC(O)CCCCCCCCCCC(=O)NCCCCCCNC(=O)CCCCCCCCCCC(O)CCCCCC"
        ]
      },
      "attested_by": {
        "C42H84N2O4": [
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        681.144
      ],
      "provenance": {
        "prov:wasGeneratedBy": "rdkit_post_consensus",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CCCCCCC(O)CCCCCCCCCCC(=O)NCCCCCCNC(=O)CCCCCCCCCCC(O)CCCCCC"
        ]
      },
      "attested_by": {
        "681.144": [
          "rdkit_post_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": [
        680.643109
      ],
      "provenance": {
        "prov:wasGeneratedBy": "rdkit_post_consensus",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CCCCCCC(O)CCCCCCCCCCC(=O)NCCCCCCNC(=O)CCCCCCCCCCC(O)CCCCCC"
        ]
      },
      "attested_by": {
        "680.643109": [
          "rdkit_post_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=55349-01-4",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "55349-01-4"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "12196d38-b62e-4571-affe-beba28671540",
    "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": [
        "55349-01-4"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=55349-01-4"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=55349-01-4"
        }
      ],
      "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": [
        "434-430-9"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=434-430-9"
      ],
      "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"
  ]
}

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