Consensus flow list

Identity

Type
Molecular complex
CAS
53378-51-1
EC
258-508-5
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for Sodium O,o-diisobutyl Phosphorodithioate

Alternative labels

5

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string BMMMYFMIMMLCOD-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C8H19O2PS2.Na/c1-7(2)5-9-11(12,13)10-6-8(3)4;/h7-8H,5-6H2,1-4H3,(H,12,13);
Molecular formula chemrof:molecular_formula C8H19NaO2PS2
Molecular mass chemrof:molecular_mass 265.336
Monoisotopic mass chemrof:monoisotopic_mass 265.046178
SMILES string chemrof:smiles_string CC(C)COP(=S)(OCC(C)C)S.[Na]

Known URLs

2

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=53378-51-1 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/129894350 enrich_references.pubchem_compound

Elementary flows

13
Flow Context Source Unit CFs
96475a8d-a78a-4dbb-beb3-8368d59b8f84 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
396b186e-c007-4c06-9020-104d1e7a6611 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
2202f14a-da37-4680-b14f-7b232eb84fd4 Environmental → Air → Indoor EF 3.1 kg 4
19cddd77-e358-4775-bde0-4a694e198a26 Environmental → Air → Long-term EF 3.1 kg 0
f6e540f4-855a-4717-8ee8-62f854dde553 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
23146c6e-e01e-4330-b4ed-abcbb15ac0ef Environmental → Air → Unknown EF 3.1 kg 4
760ba0d2-2ebc-4070-90f0-e8b9c9011e06 Environmental → Ground → Agricultural EF 3.1 kg 4
45bf0538-42c4-428e-bab1-90c2891d607f Environmental → Ground → Non-agricultural EF 3.1 kg 4
3e877f87-8c6e-4833-a414-91a4881f553d Environmental → Ground → Unknown EF 3.1 kg 4
22418156-72e7-4466-be66-bef65d575f61 Environmental → Water → Long-term EF 3.1 kg 0
87ec92f6-cce8-4aea-9919-0e7edf4c7f73 Environmental → Water → Ocean EF 3.1 kg 4
d8df4f74-60cb-408d-96e5-38e354440f3a Environmental → Water → Surface water EF 3.1 kg 4
2426b052-f7ac-472e-815d-ab3b142fac22 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-ceb571b1770db16f",
  "prefLabel": [
    {
      "@value": "Sodium O,o-diisobutyl Phosphorodithioate",
      "@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": "Isobutyl sodium phosphorodithioate",
      "@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=53378-51-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Phosphorodithioic acid, O,O-bis(2-methylpropyl) ester, sodium salt",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:53378-51-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=53378-51-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Phosphorodithioic acid, O,O-bis(2-methylpropyl) ester, sodium salt (1:1)",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=53378-51-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Sodium diisobutyldithiophosphate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Sodium O,O′-diisobutyldithiophosphate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=53378-51-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
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      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C8H19NaO2PS2"
      ],
      "attested_by": {
        "C8H19NaO2PS2": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
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        },
        {
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          "prov:hadPrimarySource": [
            "CC(C)COP(=S)(OCC(C)C)S.[Na]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "BMMMYFMIMMLCOD-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "BMMMYFMIMMLCOD-UHFFFAOYSA-N": [
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          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
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        },
        {
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          "prov:hadPrimarySource": [
            "CC(C)COP(=S)(OCC(C)C)S.[Na]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "@value": [
        "CC(C)COP(=S)(OCC(C)C)S.[Na]"
      ],
      "attested_by": {
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          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "SMILES",
      "provenance": [
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ],
          "prov:wasDerivedFrom": "pubchem.props.SMILES"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)COP(=S)(OCC(C)C)S.[Na]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "@value": [
        "InChI=1S/C8H19O2PS2.Na/c1-7(2)5-9-11(12,13)10-6-8(3)4;/h7-8H,5-6H2,1-4H3,(H,12,13);"
      ],
      "attested_by": {
        "InChI=1S/C8H19O2PS2.Na/c1-7(2)5-9-11(12,13)10-6-8(3)4;/h7-8H,5-6H2,1-4H3,(H,12,13);": [
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        ]
      },
      "rdfs:label": "InChI",
      "provenance": [
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          ],
          "prov:wasDerivedFrom": "pubchem.props.InChI"
        },
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)COP(=S)(OCC(C)C)S.[Na]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        265.336
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)COP(=S)(OCC(C)C)S.[Na]"
          ]
        },
        {
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          "prov:hadPrimarySource": [
            "CC(C)COP(=S)(OCC(C)C)S.[Na]"
          ]
        }
      ],
      "attested_by": {
        "265.336": [
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          "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": [
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
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          ]
        },
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)COP(=S)(OCC(C)C)S.[Na]"
          ]
        }
      ],
      "attested_by": {
        "265.046178": [
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          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
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        ],
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        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[53378-51-1]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "19cddd77-e358-4775-bde0-4a694e198a26",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "multi_component_neutral",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/MolecularComplex"
      ],
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.multi_component_neutral"
      }
    }
  },
  "classifications": {
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      "@value": [
        "53378-51-1"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=53378-51-1"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
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        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
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        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "258-508-5"
      ],
      "rdfs:seeAlso": [
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      ],
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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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/MolecularComplex"
  ]
}

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