Brightway Flows 1.0
GitHub

Sodium 3,5,6-trichloropyridin-2-olate

fo-b28f83282b41dbca

Identity

Type
Molecular complex
CAS
37439-34-2
EC
253-506-0
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for Sodium 3,5,6-trichloropyridin-2-olate

Alternative labels

7

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string DXEYVFFFVOFVOK-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C5H2Cl3NO.Na/c6-2-1-3(7)5(10)9-4(2)8;/h1H,(H,9,10);
IUPAC name chemrof:IUPAC_name 2(1H)-Pyridinone, 3,5,6-trichloro-, sodium salt
Molecular formula chemrof:molecular_formula C5H2Cl3NNaO
Molecular mass chemrof:molecular_mass 221.426
Monoisotopic mass chemrof:monoisotopic_mass 219.909966
SMILES string chemrof:smiles_string O=c1[nH]c(Cl)c(Cl)cc1Cl.[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=37439-34-2 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/53445287 enrich_references.pubchem_compound

Elementary flows

13
Flow Context Source Unit CFs
c91892c7-eaeb-41ff-85bf-e018926bc2fb Environmental → Air → Aircraft cruise height EF 3.1 kg 2
2cba2a16-ce23-456c-904e-2e28998604f1 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
b71f20aa-9416-4e91-af4f-eeb8ddd87b5f Environmental → Air → Indoor EF 3.1 kg 2
dc3caa47-533c-4fbe-a2e0-ca69f93a30e4 Environmental → Air → Long-term EF 3.1 kg 0
fe14336a-73b0-4e6b-b0fd-a29a34ebc561 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
a3be8125-96a3-4e81-997f-192e77e7e4f2 Environmental → Air → Unknown EF 3.1 kg 2
c9bfc930-7544-45cd-9a5c-5f9c8cddc1e1 Environmental → Ground → Agricultural EF 3.1 kg 2
1d71e6c0-9a40-4ff0-bd3b-cec3250e7736 Environmental → Ground → Non-agricultural EF 3.1 kg 2
3ce62eb2-2e6c-40a3-8909-1a60955b7964 Environmental → Ground → Unknown EF 3.1 kg 2
489db046-5da8-40b0-968c-a3a1f22687bb Environmental → Water → Long-term EF 3.1 kg 0
1e26ef0e-3c6d-4078-9a35-c5ebf688ee47 Environmental → Water → Ocean EF 3.1 kg 2
7a812d64-7d26-4523-94d7-b594058289ac Environmental → Water → Surface water EF 3.1 kg 2
2647fb88-3816-49a4-938e-4c276bc2877f 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-b28f83282b41dbca",
  "prefLabel": [
    {
      "@value": "Sodium 3,5,6-trichloropyridin-2-olate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "2(1H)-Pyridinone, 3,5,6-trichloro-, sodium salt",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:37439-34-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=37439-34-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2(1H)-Pyridinone, 3,5,6-trichloro-, sodium salt (1:1)",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:37439-34-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=37439-34-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3,5,6-Trichloro-2-pyridinol sodium salt",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:37439-34-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=37439-34-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Sodium 3,5,6-trichloro-2-pyridinate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:37439-34-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=37439-34-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Sodium 3,5,6-trichloro-2-pyridinol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:37439-34-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=37439-34-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Sodium 3,5,6-trichloro-2-pyridinolate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:37439-34-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=37439-34-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Sodium O-3,5,6-trichloro-2-pyridinate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:37439-34-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=37439-34-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C5H2Cl3NNaO"
      ],
      "attested_by": {
        "C5H2Cl3NNaO": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CID:53445287"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "O=c1[nH]c(Cl)c(Cl)cc1Cl.[Na]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "DXEYVFFFVOFVOK-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "DXEYVFFFVOFVOK-UHFFFAOYSA-N": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CID:53445287"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "O=c1[nH]c(Cl)c(Cl)cc1Cl.[Na]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "O=c1[nH]c(Cl)c(Cl)cc1Cl.[Na]"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "2(1H)-Pyridinone, 3,5,6-trichloro-, sodium salt"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "O=c1[nH]c(Cl)c(Cl)cc1Cl.[Na]"
          ]
        }
      ],
      "attested_by": {
        "O=c1[nH]c(Cl)c(Cl)cc1Cl.[Na]": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C5H2Cl3NO.Na/c6-2-1-3(7)5(10)9-4(2)8;/h1H,(H,9,10);"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "2(1H)-Pyridinone, 3,5,6-trichloro-, sodium salt"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "O=c1[nH]c(Cl)c(Cl)cc1Cl.[Na]"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C5H2Cl3NO.Na/c6-2-1-3(7)5(10)9-4(2)8;/h1H,(H,9,10);": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        221.426
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "C1=C(C(=O)NC(=C1Cl)Cl)Cl.[Na]"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "O=c1[nH]c(Cl)c(Cl)cc1Cl.[Na]"
          ]
        }
      ],
      "attested_by": {
        "221.426": [
          "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": [
        219.909966
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "C1=C(C(=O)NC(=C1Cl)Cl)Cl.[Na]"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "O=c1[nH]c(Cl)c(Cl)cc1Cl.[Na]"
          ]
        }
      ],
      "attested_by": {
        "219.909966": [
          "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/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "2(1H)-Pyridinone, 3,5,6-trichloro-, sodium salt"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "2(1H)-Pyridinone, 3,5,6-trichloro-, sodium salt"
        ]
      },
      "attested_by": {
        "2(1H)-Pyridinone, 3,5,6-trichloro-, sodium salt": [
          "opsin_iupac"
        ]
      }
    }
  },
  "references": [
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=37439-34-2",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:53445287;CAS:37439-34-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[37439-34-2]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/53445287",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:53445287;CAS:37439-34-2"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[37439-34-2]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "1d71e6c0-9a40-4ff0-bd3b-cec3250e7736",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "multi_component_neutral",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/MolecularComplex"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:wasDerivedFrom": "semantic_typing.rule.multi_component_neutral"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "37439-34-2"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=37439-34-2"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=37439-34-2"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "253-506-0"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=253-506-0"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "brightway-flows",
        "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"
  ]
}

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