Consensus flow list

Identity

Type
Neutral molecule
CAS
110-50-9
EC
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for Butyl Xanthate

Alternative labels

6

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string TUZCOAQWCRRVIP-UHFFFAOYSA-M, TUZCOAQWCRRVIP-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C5H10OS2/c1-2-3-4-6-5(7)8/h2-4H2,1H3,(H,7,8)/p-1
IUPAC name chemrof:IUPAC_name Butyl Xanthate
Molecular formula chemrof:molecular_formula C5H10OS2, C5H9OS2-
Molecular mass chemrof:molecular_mass 149.26, 150.268
Monoisotopic mass chemrof:monoisotopic_mass 149.01003, 150.017307
SMILES string chemrof:smiles_string CCCCOC(=S)[S-]

Known URLs

5

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=110-50-9 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID20861812 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J661.116H enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/8055 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q81986243 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
4216ae2c-4668-4d50-8b1b-088f61c5d65b Environmental → Air → Aircraft cruise height EF 3.1 kg 2
65e95931-26e3-4e0a-85f3-29d7d5906f91 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
b0699baa-be14-4813-8da0-a5771f87dbd7 Environmental → Air → Indoor EF 3.1 kg 2
83ae5eb8-65a2-4335-92ff-0a6de7d4c1e0 Environmental → Air → Long-term EF 3.1 kg 0
919e6391-c14e-482d-a8cb-2c9dd3d13d12 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
1a8aed8b-256e-4a5e-a2c1-800b0f494899 Environmental → Air → Unknown EF 3.1 kg 2
86f5e918-b244-4484-ad8f-5fc07b9fb35d Environmental → Ground → Agricultural EF 3.1 kg 2
719c4be0-de4d-42f9-887f-20c19dda5b26 Environmental → Ground → Non-agricultural EF 3.1 kg 2
1aef8d53-5e16-4ee6-8afa-e72f093dd4a2 Environmental → Ground → Unknown EF 3.1 kg 2
f864581d-b78a-433f-af0c-b2ce8abbbc0e Environmental → Water → Long-term EF 3.1 kg 0
3c1340ea-503e-4327-b360-3d799d8c8df3 Environmental → Water → Ocean EF 3.1 kg 2
e3f92175-6542-498b-9956-6480707c5ac9 Environmental → Water → Surface water EF 3.1 kg 2
d34d5641-8e0b-4318-bfef-5456733d74f2 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-cbb5af51df110ebe",
  "prefLabel": [
    {
      "@value": "Butyl Xanthate",
      "@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": "Butylxanthic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:110-50-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=110-50-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Carbonic acid, dithio-, O-butyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:110-50-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=110-50-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Carbonodithioic acid, O-butyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:110-50-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=110-50-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "n-Butyl xanthate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:110-50-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=110-50-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "O-Butyl dithiocarbonate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:110-50-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=110-50-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "O-Butyl hydrogen carbonodithioate",
      "@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=110-50-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
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      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C5H10OS2",
        "C5H9OS2-"
      ],
      "attested_by": {
        "C5H10OS2": [
          "enrich_references.pubchem_semantic"
        ],
        "C5H9OS2-": [
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:8055"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCOC(=S)[S-]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "TUZCOAQWCRRVIP-UHFFFAOYSA-M",
        "TUZCOAQWCRRVIP-UHFFFAOYSA-N"
      ],
      "attested_by": {
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          "enrich_references.pubchem_semantic"
        ],
        "TUZCOAQWCRRVIP-UHFFFAOYSA-M": [
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:8055"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCOC(=S)[S-]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CCCCOC(=S)[S-]"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Butyl Xanthate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCOC(=S)[S-]"
          ]
        }
      ],
      "attested_by": {
        "CCCCOC(=S)[S-]": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C5H10OS2/c1-2-3-4-6-5(7)8/h2-4H2,1H3,(H,7,8)/p-1"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Butyl Xanthate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCOC(=S)[S-]"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C5H10OS2/c1-2-3-4-6-5(7)8/h2-4H2,1H3,(H,7,8)/p-1": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "Butyl Xanthate"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "Butyl Xanthate"
        ]
      },
      "attested_by": {
        "Butyl Xanthate": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        149.26,
        150.268
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCOC(=S)S"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCOC(=S)[S-]"
          ]
        }
      ],
      "attested_by": {
        "150.268": [
          "rdkit_pre_consensus"
        ],
        "149.26": [
          "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": [
        149.01003,
        150.017307
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCOC(=S)S"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCOC(=S)[S-]"
          ]
        }
      ],
      "attested_by": {
        "150.017307": [
          "rdkit_pre_consensus"
        ],
        "149.01003": [
          "rdkit_post_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
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      "provenance": {
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        "prov:wasDerivedFrom": "pubchem.by_cas[110-50-9]"
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    },
    {
      "@id": "https://www.wikidata.org/wiki/Q81986243",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[110-50-9]"
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    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "1a8aed8b-256e-4a5e-a2c1-800b0f494899",
    "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",
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  },
  "classifications": {
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        "110-50-9"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=110-50-9"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
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      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
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        "prov:wasDerivedFrom": "cas_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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