Consensus flow list

Identity

Type
Molecular complex
CAS
68541-50-4
EC
271-347-5
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for Fatty Acids, C16-18 (even Numbered), Branched And Linear, Triesters With Trimethylolpropane

Alternative labels

8

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string PHMFOWQZOHAHQY-UHFFFAOYSA-N, RKJGFHYCZPZJPE-UHFFFAOYSA-N, XKBGOZUEVBYOMF-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/3C18H36O2.C6H14O3/c3*1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20;1-2-6(3-7,4-8)5-9/h3*17H,3-16H2,1-2H3,(H,19,20);7-9H,2-5H2,1H3
IUPAC name chemrof:IUPAC_name Trimethylolpropane triisooctadecanoate
Molecular formula chemrof:molecular_formula C60H116O6, C60H122O9, C79H152O6
SMILES string chemrof:smiles_string CC(C)CCCCCCCCCCCCCCC(=O)O.CC(C)CCCCCCCCCCCCCCC(=O)O.CC(C)CCCCCCCCCCCCCCC(=O)O.CCC(CO)(CO)CO

Known URLs

9

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=68541-50-4 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.064.841 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID8071645 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/Y32A6D7C6L enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J332.494J enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/102600833 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/110529 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/18466391 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27294200 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
428d8cf3-5e74-4bc9-a929-5348c0ed75b7 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
83a5a9d5-b788-457c-8278-e68a6e338cb4 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
79726acb-ffe7-4775-afe2-03dea503cd5a Environmental → Air → Indoor EF 3.1 kg 4
55d249d6-d8ef-4eca-b3da-789c783a5c0a Environmental → Air → Long-term EF 3.1 kg 0
62fe27bb-d91d-4c07-befb-375f6ea392ca Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
7378553c-2bdf-44c9-8e08-817fe8e135a0 Environmental → Air → Unknown EF 3.1 kg 4
bf363540-43b6-4a07-a63f-97d3e48ff0a7 Environmental → Ground → Agricultural EF 3.1 kg 4
a33128af-0a71-4bd2-92d5-53070aa0d714 Environmental → Ground → Non-agricultural EF 3.1 kg 4
4b8649fd-71dd-425f-9c1b-de298388bfe7 Environmental → Ground → Unknown EF 3.1 kg 4
8dff595a-0e53-47e2-ae55-5a378fbdbb4c Environmental → Water → Long-term EF 3.1 kg 0
4ddf46b3-a457-4cc0-a4c4-343316315c6a Environmental → Water → Ocean EF 3.1 kg 4
a2bbd576-ab0c-403c-aaf9-92cf4e0f0f5f Environmental → Water → Surface water EF 3.1 kg 4
2ea472bb-5297-4a36-95ea-2685b27c90c0 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-56323815fc2168aa",
  "prefLabel": [
    {
      "@value": "Fatty Acids, C16-18 (even Numbered), Branched And Linear, Triesters With Trimethylolpropane",
      "@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": "Crodamol TTIS",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:68541-50-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=68541-50-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Isooctadecanoic acid, 1,1′-[2-ethyl-2-[[(1-oxoisooctadecyl)oxy]methyl]-1,3-propanediyl] ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:68541-50-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=68541-50-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Isooctadecanoic acid, 2-ethyl-2-[[(1-oxoisooctadecyl)oxy]methyl]-1,3-propanediyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:68541-50-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=68541-50-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "KAK-TTI",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:68541-50-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=68541-50-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Pelemol TMPIS",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:68541-50-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=68541-50-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "RA-TM 318",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:68541-50-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=68541-50-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Trimethylolpropane triisooctadecanoate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:68541-50-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=68541-50-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Trimethylolpropane triisostearate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:68541-50-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=68541-50-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C60H116O6",
        "C60H122O9",
        "C79H152O6"
      ],
      "attested_by": {
        "C60H116O6": [
          "enrich_references.pubchem_semantic"
        ],
        "C60H122O9": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ],
        "C79H152O6": [
          "enrich_references.pubchem_semantic"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:110529",
            "CID:18466391",
            "CID:102600833"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)CCCCCCCCCCCCCCC(=O)O.CC(C)CCCCCCCCCCCCCCC(=O)O.CC(C)CCCCCCCCCCCCCCC(=O)O.CCC(CO)(CO)CO"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "PHMFOWQZOHAHQY-UHFFFAOYSA-N",
        "RKJGFHYCZPZJPE-UHFFFAOYSA-N",
        "XKBGOZUEVBYOMF-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "PHMFOWQZOHAHQY-UHFFFAOYSA-N": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ],
        "RKJGFHYCZPZJPE-UHFFFAOYSA-N": [
          "enrich_references.pubchem_semantic"
        ],
        "XKBGOZUEVBYOMF-UHFFFAOYSA-N": [
          "enrich_references.pubchem_semantic"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:110529",
            "CID:18466391",
            "CID:102600833"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)CCCCCCCCCCCCCCC(=O)O.CC(C)CCCCCCCCCCCCCCC(=O)O.CC(C)CCCCCCCCCCCCCCC(=O)O.CCC(CO)(CO)CO"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CC(C)CCCCCCCCCCCCCCC(=O)O.CC(C)CCCCCCCCCCCCCCC(=O)O.CC(C)CCCCCCCCCCCCCCC(=O)O.CCC(CO)(CO)CO"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Trimethylolpropane triisooctadecanoate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)CCCCCCCCCCCCCCC(=O)O.CC(C)CCCCCCCCCCCCCCC(=O)O.CC(C)CCCCCCCCCCCCCCC(=O)O.CCC(CO)(CO)CO"
          ]
        }
      ],
      "attested_by": {
        "CC(C)CCCCCCCCCCCCCCC(=O)O.CC(C)CCCCCCCCCCCCCCC(=O)O.CC(C)CCCCCCCCCCCCCCC(=O)O.CCC(CO)(CO)CO": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/3C18H36O2.C6H14O3/c3*1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20;1-2-6(3-7,4-8)5-9/h3*17H,3-16H2,1-2H3,(H,19,20);7-9H,2-5H2,1H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Trimethylolpropane triisooctadecanoate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)CCCCCCCCCCCCCCC(=O)O.CC(C)CCCCCCCCCCCCCCC(=O)O.CC(C)CCCCCCCCCCCCCCC(=O)O.CCC(CO)(CO)CO"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/3C18H36O2.C6H14O3/c3*1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20;1-2-6(3-7,4-8)5-9/h3*17H,3-16H2,1-2H3,(H,19,20);7-9H,2-5H2,1H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "Trimethylolpropane triisooctadecanoate"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "Trimethylolpropane triisooctadecanoate"
        ]
      },
      "attested_by": {
        "Trimethylolpropane triisooctadecanoate": [
          "opsin_iupac"
        ]
      }
    }
  },
  "references": [
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J332.494J",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:110529;CAS:68541-50-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[68541-50-4]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.064.841",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:110529;CAS:68541-50-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[68541-50-4]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=68541-50-4",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "68541-50-4"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID8071645",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:110529;CAS:68541-50-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[68541-50-4]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/Y32A6D7C6L",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:110529;CAS:68541-50-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[68541-50-4]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/102600833",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:102600833;CAS:68541-50-4"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[68541-50-4]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/110529",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:110529;CAS:68541-50-4"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[68541-50-4]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/18466391",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:18466391;CAS:68541-50-4"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[68541-50-4]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q27294200",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:110529;CAS:68541-50-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[68541-50-4]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "2ea472bb-5297-4a36-95ea-2685b27c90c0",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "multi_component_neutral",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/MolecularComplex"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.multi_component_neutral"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "68541-50-4"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=68541-50-4"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=68541-50-4"
        }
      ],
      "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": [
        "271-347-5"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=271-347-5"
      ],
      "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/MolecularComplex"
  ]
}

Keyboard

?
Show or hide this map
Esc
Close

More as the sections are built.