Brightway Flows 1.0
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Thiocyanate, Ion

fo-96bf6b45ec85c2b5

Identity

Type
Molecular anion
CAS
71048-69-6
EC
—
Origin
EF 3.1 hybrid_name_cas_v1
Changes
24 across every transformer

Structure

Structure diagram for Thiocyanate, Ion

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string ZMZDMBWJUHKJPS-UHFFFAOYSA-M
InChI2D string chemrof:inchi2d_string InChI=1S/CHNS/c2-1-3/h3H/p-1
IUPAC name chemrof:IUPAC_name thiocyanate
Molecular formula chemrof:molecular_formula CNS-
Molecular mass chemrof:molecular_mass 58.085
Monoisotopic mass chemrof:monoisotopic_mass 57.975694
SMILES string chemrof:smiles_string C(#N)[S-]

Known URLs

13

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=302-04-5 enrich_references.pubchem_identifier_url
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=71048-69-6 enrich_references.consensus_cas_link
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18022 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.196.682 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID501358453 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID8047763 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/O748SU14OM enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0001453 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J215.799C enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J330.947I enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/9322 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q60839 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Thiocyanate enrich_references.pubchem_identifier_url

Elementary flows

5
Flow Context Source Unit CFs
f9cd1f8d-e4b9-4b7a-a17c-0ad573a6b810 Environmental → Water → Long-term EF 3.1 kg 0
b776c927-19e1-4732-98c8-56f1a1515a8f Environmental → Water → Ocean EF 3.1 kg 0
f2cb28fa-d0ca-4239-92aa-7703789dc2a1 Environmental → Water → Surface water EF 3.1 kg 0
75f7166571e3e79e32db84a4262d057a5c6fa9aa Environmental → Water → Unconfined aquifer ecoinvent algorithm addition kg 0
981045c1-391c-4d25-800e-b51e54ac7c75 Environmental → Water → Unknown EF 3.1 kg 0

History

Everything that changed this substance (24 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-96bf6b45ec85c2b5",
  "prefLabel": [
    {
      "@value": "Thiocyanate, Ion",
      "@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": [],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "CNS-"
      ],
      "attested_by": {
        "CNS-": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:9322"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C(#N)[S-]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "ZMZDMBWJUHKJPS-UHFFFAOYSA-M"
      ],
      "attested_by": {
        "ZMZDMBWJUHKJPS-UHFFFAOYSA-M": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
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      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
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        {
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "@value": [
        "C(#N)[S-]"
      ],
      "attested_by": {
        "C(#N)[S-]": [
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          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "SMILES",
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          "prov:hadPrimarySource": [
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        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "@value": [
        "InChI=1S/CHNS/c2-1-3/h3H/p-1"
      ],
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          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChI",
      "provenance": [
        {
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          "prov:hadPrimarySource": [
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          "prov:wasDerivedFrom": "pubchem.props.InChI"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C(#N)[S-]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "@value": [
        "thiocyanate"
      ],
      "attested_by": {
        "thiocyanate": [
          "enrich_references.pubchem_semantic"
        ]
      },
      "rdfs:label": "IUPAC name",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:9322"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers.IUPAC Name"
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        58.085
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
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          "prov:hadPrimarySource": [
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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C(#N)[S-]"
          ]
        }
      ],
      "attested_by": {
        "58.085": [
          "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": [
        57.975694
      ],
      "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": [
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          ]
        }
      ],
      "attested_by": {
        "57.975694": [
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          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J215.799C",
      "provenance": {
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      }
    },
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    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=71048-69-6",
      "provenance": {
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        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID501358453",
      "provenance": {
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    {
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      }
    },
    {
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    },
    {
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      }
    },
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        "prov:wasDerivedFrom": "pubchem.by_cas[71048-69-6]"
      }
    },
    {
      "@id": "https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18022",
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        ],
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      }
    },
    {
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      "provenance": {
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        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[71048-69-6]"
      }
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  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "981045c1-391c-4d25-800e-b51e54ac7c75",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "polyatomic_ion",
      "reason": "",
      "types": [
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      ],
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.polyatomic_ion"
      }
    }
  },
  "classifications": {
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      ],
      "rdfs:seeAlso": [
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      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
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      ],
      "provenance": {
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        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
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  ]
}

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