Brightway Flows 1.0
GitHub

Tin, Dioctylbis(2,4-pentanedionato-κo2,κo4)-

fo-2da85bff8b513ece

Identity

Type
Chemical salt
CAS
54068-28-9
EC
483-270-6
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for Tin, Dioctylbis(2,4-pentanedionato-κo2,κo4)-

Alternative labels

6

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string MTBVDKSFTCGOTN-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/2C8H17.2C5H7O2.Sn/c2*1-3-5-7-8-6-4-2;2*1-4(6)3-5(2)7;/h2*1,3-8H2,2H3;2*3H,1-2H3;/q4*-1;+4
IUPAC name chemrof:IUPAC_name bis(octane);bis(pentane-2,4-dione);tin(4+), stannic;bis(octane);bis(pentane-2,4-dione)
Molecular formula chemrof:molecular_formula C26H48O4Sn
Molecular mass chemrof:molecular_mass 543.377
Monoisotopic mass chemrof:monoisotopic_mass 544.257455
SMILES string chemrof:smiles_string CCCCCCC[CH2-].CCCCCCC[CH2-].CC(=O)[CH-]C(=O)C.CC(=O)[CH-]C(=O)C.[Sn+4]

Known URLs

4

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=54068-28-9 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID901020444 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=644936 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/371041 enrich_references.pubchem_compound

Elementary flows

13
Flow Context Source Unit CFs
bfe156a6-5dbd-47f1-ba5d-ccf5582b21bf Environmental → Air → Aircraft cruise height EF 3.1 kg 4
bb686ae0-9e0b-409e-93d5-26a6f81b8794 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
71cfed22-016f-4322-947a-1008961a8070 Environmental → Air → Indoor EF 3.1 kg 4
bf1cce4b-42e0-47e4-b317-43621ca782f9 Environmental → Air → Long-term EF 3.1 kg 0
cc0e7fc7-eab2-4cc4-9598-ca7a4cb0218e Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
823dd6dc-1306-4433-b8de-69d48d2939a2 Environmental → Air → Unknown EF 3.1 kg 4
4d339a66-a160-4c6b-9663-92a53bf1d42a Environmental → Ground → Agricultural EF 3.1 kg 4
586d9831-433d-4c62-ba33-fc4b180d8712 Environmental → Ground → Non-agricultural EF 3.1 kg 4
772ddb5c-160f-43e5-aae6-7653ce82b6c5 Environmental → Ground → Unknown EF 3.1 kg 4
ee89e979-6a78-4d22-8b59-034f59bbf6fb Environmental → Water → Long-term EF 3.1 kg 0
4631d5df-a14d-4f57-b937-32c579366fd9 Environmental → Water → Ocean EF 3.1 kg 4
2bf822b4-99b9-40a3-80fa-a9581f061b55 Environmental → Water → Surface water EF 3.1 kg 4
cda05cca-9e4b-4910-b2a8-6f207bdde197 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-2da85bff8b513ece",
  "prefLabel": [
    {
      "@value": "Tin, Dioctylbis(2,4-pentanedionato-κo2,κo4)-",
      "@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": "Dioctylbis(2,4-pentanedionato-κO2,κO4)tin",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:54068-28-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=54068-28-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Dioctyltin bis(acetylacetonate)",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:54068-28-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=54068-28-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Reaxis C 2013",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:54068-28-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=54068-28-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "TIB KAT 223",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:54068-28-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=54068-28-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Tin, dioctylbis(2,4-pentanedionato-O,O′)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:54068-28-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=54068-28-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Tin, dioctylbis(2,4-pentanedionato-κO,κO′)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:54068-28-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=54068-28-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C26H48O4Sn"
      ],
      "attested_by": {
        "C26H48O4Sn": [
          "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:371041"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCC[CH2-].CCCCCCC[CH2-].CC(=O)[CH-]C(=O)C.CC(=O)[CH-]C(=O)C.[Sn+4]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "MTBVDKSFTCGOTN-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "MTBVDKSFTCGOTN-UHFFFAOYSA-N": [
          "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:371041"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCC[CH2-].CCCCCCC[CH2-].CC(=O)[CH-]C(=O)C.CC(=O)[CH-]C(=O)C.[Sn+4]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "@value": [
        "CCCCCCC[CH2-].CCCCCCC[CH2-].CC(=O)[CH-]C(=O)C.CC(=O)[CH-]C(=O)C.[Sn+4]"
      ],
      "attested_by": {
        "CCCCCCC[CH2-].CCCCCCC[CH2-].CC(=O)[CH-]C(=O)C.CC(=O)[CH-]C(=O)C.[Sn+4]": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "SMILES",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:371041"
          ],
          "prov:wasDerivedFrom": "pubchem.props.SMILES"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCC[CH2-].CCCCCCC[CH2-].CC(=O)[CH-]C(=O)C.CC(=O)[CH-]C(=O)C.[Sn+4]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "@value": [
        "InChI=1S/2C8H17.2C5H7O2.Sn/c2*1-3-5-7-8-6-4-2;2*1-4(6)3-5(2)7;/h2*1,3-8H2,2H3;2*3H,1-2H3;/q4*-1;+4"
      ],
      "attested_by": {
        "InChI=1S/2C8H17.2C5H7O2.Sn/c2*1-3-5-7-8-6-4-2;2*1-4(6)3-5(2)7;/h2*1,3-8H2,2H3;2*3H,1-2H3;/q4*-1;+4": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChI",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:371041"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChI"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCC[CH2-].CCCCCCC[CH2-].CC(=O)[CH-]C(=O)C.CC(=O)[CH-]C(=O)C.[Sn+4]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "@value": [
        "bis(octane);bis(pentane-2,4-dione);tin(4+)",
        "stannic;bis(octane);bis(pentane-2,4-dione)"
      ],
      "attested_by": {
        "bis(octane);bis(pentane-2,4-dione);tin(4+)": [
          "enrich_references.pubchem_semantic"
        ],
        "stannic;bis(octane);bis(pentane-2,4-dione)": [
          "enrich_references.pubchem_semantic"
        ]
      },
      "rdfs:label": "IUPAC name",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:371041"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers.IUPAC Name"
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        543.377
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCC[CH2-].CCCCCCC[CH2-].CC(=O)[CH-]C(=O)C.CC(=O)[CH-]C(=O)C.[Sn+4]"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCC[CH2-].CCCCCCC[CH2-].CC(=O)[CH-]C(=O)C.CC(=O)[CH-]C(=O)C.[Sn+4]"
          ]
        }
      ],
      "attested_by": {
        "543.377": [
          "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": [
        544.257455
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCC[CH2-].CCCCCCC[CH2-].CC(=O)[CH-]C(=O)C.CC(=O)[CH-]C(=O)C.[Sn+4]"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCC[CH2-].CCCCCCC[CH2-].CC(=O)[CH-]C(=O)C.CC(=O)[CH-]C(=O)C.[Sn+4]"
          ]
        }
      ],
      "attested_by": {
        "544.257455": [
          "rdkit_post_consensus",
          "rdkit_pre_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=54068-28-9",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:371041;CAS:54068-28-9"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[54068-28-9]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID901020444",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:371041;CAS:54068-28-9"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[54068-28-9]"
      }
    },
    {
      "@id": "https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=644936",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:371041;CAS:54068-28-9"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[54068-28-9]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/371041",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:371041;CAS:54068-28-9"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[54068-28-9]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "2bf822b4-99b9-40a3-80fa-a9581f061b55",
    "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": [
        "54068-28-9"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=54068-28-9"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=54068-28-9"
        }
      ],
      "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": [
        "483-270-6"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=483-270-6"
      ],
      "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"
  ]
}

Something wrong here?

You do not need to run a build or clone anything. Name the record and say what your evidence is; the measurement is done for you. How contributing works

Keyboard

?
Show or hide this map
/
Focus search
Esc
Close