Consensus flow list

Identity

Type
NeutralMolecule
CAS
68109-88-6
EC
268-500-3
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for Ethyl 9,9-dioctyl-4,7,11-trioxo-3,8,10-trioxa-9-stannatetradeca-5,12-dien-14-oate

Alternative labels

2

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string DRZLVZYYZKVLCK-UHFFFAOYSA-L
InChI2D string chemrof:inchi2d_string InChI=1S/2C8H17.2C6H8O4.Sn/c2*1-3-5-7-8-6-4-2;2*1-2-10-6(9)4-3-5(7)8;/h2*1,3-8H2,2H3;2*3-4H,2H2,1H3,(H,7,8);/q;;;;+2/p-2
IUPAC name chemrof:IUPAC_name Ethyl 9,9-dioctyl-4,7,11-trioxo-3,8,10-trioxa-9-stannatetradeca-5,12-dien-14-oate
Molecular formula chemrof:molecular_formula C28H48O8Sn
Molecular mass chemrof:molecular_mass 631.395
Monoisotopic mass chemrof:monoisotopic_mass 632.237113
SMILES string chemrof:smiles_string CCCCCCC[CH2][Sn]([CH2]CCCCCCC)([O]C(=O)C=CC(=O)OCC)[O]C(=O)C=CC(=O)OCC

Known URLs

3

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=68109-88-6 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/53438566 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q126612368 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
1a35620a-a6fc-4985-b6d0-770f89398836 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
0bd9058d-7cbc-4c86-bae4-ecead6825f5f Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
7d42371f-35f1-4b64-807b-3f8c9fbe094d Environmental → Air → Indoor EF 3.1 kg 4
94f34b7c-406e-45bc-8763-4dcb2f722d9c Environmental → Air → Long-term EF 3.1 kg 0
985d7f70-c2ed-4218-b260-e66816b453c4 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
d54af9e1-379c-428c-8e6e-2d54c25a1ef7 Environmental → Air → Unknown EF 3.1 kg 4
0d963936-2f58-4ef5-afa6-d36f2dbdd190 Environmental → Ground → Agricultural EF 3.1 kg 4
00c00b3e-3808-4e23-baca-2efb9760640e Environmental → Ground → Non-agricultural EF 3.1 kg 4
6ee9c0dd-f737-439e-8277-97756b2c477e Environmental → Ground → Unknown EF 3.1 kg 4
b92507cd-3450-42d4-b17a-bc27b9640a6c Environmental → Water → Long-term EF 3.1 kg 0
8ff33d8f-df5f-4ae5-b9a1-1c8991ce3ae1 Environmental → Water → Ocean EF 3.1 kg 4
fd10567c-c520-4c23-86ae-621aefdcc7af Environmental → Water → Surface water EF 3.1 kg 4
7c20e12e-f1fd-45a1-826a-79a35f4d0415 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-2cc36e88014480a8",
  "prefLabel": [
    {
      "@value": "Ethyl 9,9-dioctyl-4,7,11-trioxo-3,8,10-trioxa-9-stannatetradeca-5,12-dien-14-oate",
      "@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-Butenedioic acid, 1,1′-(dioctylstannylene) 4,4′-diethyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=68109-88-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3,8,10-Trioxa-9-stannatetradeca-5,12-dien-14-oic acid, 9,9-dioctyl-4,7,11-trioxo-, ethyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "https://commonchemistry.cas.org/detail?cas_rn=68109-88-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C28H48O8Sn"
      ],
      "attested_by": {
        "C28H48O8Sn": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
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          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "DRZLVZYYZKVLCK-UHFFFAOYSA-L"
      ],
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      "rdfs:label": "InChIKey",
      "provenance": [
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          ],
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        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCC[CH2][Sn]([CH2]CCCCCCC)([O]C(=O)C=CC(=O)OCC)[O]C(=O)C=CC(=O)OCC"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CCCCCCC[CH2][Sn]([CH2]CCCCCCC)([O]C(=O)C=CC(=O)OCC)[O]C(=O)C=CC(=O)OCC"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Ethyl 9,9-dioctyl-4,7,11-trioxo-3,8,10-trioxa-9-stannatetradeca-5,12-dien-14-oate"
          ]
        },
        {
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          "prov:hadPrimarySource": [
            "CCCCCCC[CH2][Sn]([CH2]CCCCCCC)([O]C(=O)C=CC(=O)OCC)[O]C(=O)C=CC(=O)OCC"
          ]
        }
      ],
      "attested_by": {
        "CCCCCCC[CH2][Sn]([CH2]CCCCCCC)([O]C(=O)C=CC(=O)OCC)[O]C(=O)C=CC(=O)OCC": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
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    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/2C8H17.2C6H8O4.Sn/c2*1-3-5-7-8-6-4-2;2*1-2-10-6(9)4-3-5(7)8;/h2*1,3-8H2,2H3;2*3-4H,2H2,1H3,(H,7,8);/q;;;;+2/p-2"
      ],
      "provenance": [
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Ethyl 9,9-dioctyl-4,7,11-trioxo-3,8,10-trioxa-9-stannatetradeca-5,12-dien-14-oate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCC[CH2][Sn]([CH2]CCCCCCC)([O]C(=O)C=CC(=O)OCC)[O]C(=O)C=CC(=O)OCC"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/2C8H17.2C6H8O4.Sn/c2*1-3-5-7-8-6-4-2;2*1-2-10-6(9)4-3-5(7)8;/h2*1,3-8H2,2H3;2*3-4H,2H2,1H3,(H,7,8);/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": [
        "Ethyl 9,9-dioctyl-4,7,11-trioxo-3,8,10-trioxa-9-stannatetradeca-5,12-dien-14-oate"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "Ethyl 9,9-dioctyl-4,7,11-trioxo-3,8,10-trioxa-9-stannatetradeca-5,12-dien-14-oate"
        ]
      },
      "attested_by": {
        "Ethyl 9,9-dioctyl-4,7,11-trioxo-3,8,10-trioxa-9-stannatetradeca-5,12-dien-14-oate": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        631.395
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCC[Sn](CCCCCCCC)(OC(=O)C=CC(=O)OCC)OC(=O)C=CC(=O)OCC"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCC[CH2][Sn]([CH2]CCCCCCC)([O]C(=O)C=CC(=O)OCC)[O]C(=O)C=CC(=O)OCC"
          ]
        }
      ],
      "attested_by": {
        "631.395": [
          "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": [
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      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ]
        },
        {
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          ]
        }
      ],
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        ]
      },
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    }
  },
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      "provenance": {
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        "prov:wasDerivedFrom": "pubchem.by_cas[68109-88-6]"
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        "prov:wasDerivedFrom": "pubchem.identifiers[68109-88-6]"
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  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "00c00b3e-3808-4e23-baca-2efb9760640e",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
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      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
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  },
  "classifications": {
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      "@value": [
        "68109-88-6"
      ],
      "rdfs:seeAlso": [
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      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
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      "provenance": {
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      ],
      "provenance": {
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        "prov:wasDerivedFrom": "ec_numbers"
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  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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