Consensus flow list

Identity

Type
Molecular complex
CAS
29820-13-1
EC
249-881-5
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for Acetic Acid, 2-mercapto-, Calcium Salt (1:1)

Alternative labels

4

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string DOWVFKZNSMMYBE-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C2H4O2S.Ca/c3-2(4)1-5;/h5H,1H2,(H,3,4);
Molecular formula chemrof:molecular_formula C2H4CaO2S
Molecular mass chemrof:molecular_mass 132.197
Monoisotopic mass chemrof:monoisotopic_mass 131.955791
SMILES string chemrof:smiles_string C(C(=O)O)S.[Ca]

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=29820-13-1 enrich_references.pubchem_identifier_url
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=814-71-1 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/87072493 enrich_references.pubchem_compound

Elementary flows

13
Flow Context Source Unit CFs
6bcf2a3d-da3b-4e59-b328-3a5f2ab46f45 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
c385bbcb-d2af-4157-8e71-92940a4404fb Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
8e580494-0028-4445-b8e5-b1aa69f663e8 Environmental → Air → Indoor EF 3.1 kg 4
74f43016-0483-428b-9156-20bfee0eb6c9 Environmental → Air → Long-term EF 3.1 kg 0
4788ee54-d0c1-4d96-8315-06e7e76d6e57 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
f2b762c1-2bd9-4af8-9277-3447a9ec1483 Environmental → Air → Unknown EF 3.1 kg 4
5f435649-1c23-4f6f-b50f-bef5e07ab370 Environmental → Ground → Agricultural EF 3.1 kg 4
89dc0131-4d73-4d0a-aa64-778b25cc5a93 Environmental → Ground → Non-agricultural EF 3.1 kg 4
7808e02d-f9ca-42e5-b23a-00a56ace1c98 Environmental → Ground → Unknown EF 3.1 kg 4
894a50c1-34c2-4d34-9da2-feda49763a75 Environmental → Water → Long-term EF 3.1 kg 0
56ef104d-ad37-4a82-90cd-538537a9a525 Environmental → Water → Ocean EF 3.1 kg 4
b018b928-f4ba-4e5c-91ef-a982fbdb04e2 Environmental → Water → Surface water EF 3.1 kg 4
4db748f6-d712-4588-8adc-ceece70e456a 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-8b21829a76cb2334",
  "prefLabel": [
    {
      "@value": "Acetic Acid, 2-mercapto-, Calcium Salt (1:1)",
      "@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": "Acetic acid, mercapto-, calcium salt",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:29820-13-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=29820-13-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Acetic acid, mercapto-, calcium salt (1:1)",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:29820-13-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=29820-13-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Calcium S,O-thioglycolate",
      "@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=29820-13-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Glycolic acid, thio-, calcium salt (1:1)",
      "@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=29820-13-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
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      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C2H4CaO2S"
      ],
      "attested_by": {
        "C2H4CaO2S": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
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        },
        {
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          "prov:hadPrimarySource": [
            "C(C(=O)O)S.[Ca]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "DOWVFKZNSMMYBE-UHFFFAOYSA-N"
      ],
      "attested_by": {
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        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
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          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
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          "prov:hadPrimarySource": [
            "C(C(=O)O)S.[Ca]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
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      ],
      "attested_by": {
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        ]
      },
      "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": [
            "C(C(=O)O)S.[Ca]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "@value": [
        "InChI=1S/C2H4O2S.Ca/c3-2(4)1-5;/h5H,1H2,(H,3,4);"
      ],
      "attested_by": {
        "InChI=1S/C2H4O2S.Ca/c3-2(4)1-5;/h5H,1H2,(H,3,4);": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChI",
      "provenance": [
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ],
          "prov:wasDerivedFrom": "pubchem.props.InChI"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C(C(=O)O)S.[Ca]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/molecular_mass": {
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      "rdfs:label": "Molecular mass",
      "@value": [
        132.197
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C(C(=O)O)S.[Ca]"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C(C(=O)O)S.[Ca]"
          ]
        }
      ],
      "attested_by": {
        "132.197": [
          "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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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
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          "prov:hadPrimarySource": [
            "C(C(=O)O)S.[Ca]"
          ]
        }
      ],
      "attested_by": {
        "131.955791": [
          "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=29820-13-1",
      "provenance": {
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        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[29820-13-1]"
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    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=814-71-1",
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        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[29820-13-1]"
      }
    },
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        "prov:wasDerivedFrom": "pubchem.by_cas[29820-13-1]"
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  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "4788ee54-d0c1-4d96-8315-06e7e76d6e57",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "multi_component_neutral",
      "reason": "",
      "types": [
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      ],
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.multi_component_neutral"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "29820-13-1"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=29820-13-1"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=29820-13-1"
        }
      ],
      "provenance": {
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      ],
      "rdfs:seeAlso": [
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      ],
      "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"
  ]
}

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