Brightway Flows 1.0
GitHub

Identity

Type
Chemical salt
CAS
67801-01-8
EC
267-122-6
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for Barium Bis{5-chloro-4-ethyl-2-[(2-hydroxy-1-naphthyl)diazenyl]benzenesulfonate}

Alternative labels

2

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string AICSNISOUYBXDO-UHFFFAOYSA-N, XUDYBFMSKKDOQA-UHFFFAOYSA-L
InChI2D string chemrof:inchi2d_string InChI=1S/2C18H15ClN2O4S.Ba/c2*1-2-11-9-15(17(10-14(11)19)26(23,24)25)20-21-18-13-6-4-3-5-12(13)7-8-16(18)22;/h2*3-10,22H,2H2,1H3,(H,23,24,25);/q;;+2/p-2
IUPAC name chemrof:IUPAC_name Barium Bis{5-chloro-4-ethyl-2-[(2-hydroxy-1-naphthyl)diazenyl]benzenesulfonate}
Molecular formula chemrof:molecular_formula C36H28BaCl2N4O8S2, C36H30BaCl2N4O8S2
SMILES string chemrof:smiles_string CCc1cc(N=Nc2c(O)ccc3ccccc23)c(S(=O)(=O)[O-])cc1Cl.CCc1cc(N=Nc2c(O)ccc3ccccc23)c(S(=O)(=O)[O-])cc1Cl.[Ba+2]

Known URLs

6

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=67801-01-8 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.061.002 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID0070607 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/105633 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/137221725 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q81997973 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
53b3ad9e-5c6b-4d94-a9e0-4f063990bdce Environmental → Air → Aircraft cruise height EF 3.1 kg 4
f2d57e36-3afc-449b-83f9-74738ad7d774 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
ef307dc6-9ab3-41f0-8397-b2ba04d65167 Environmental → Air → Indoor EF 3.1 kg 4
2dc8e5ce-ef33-4ef7-854d-b35bd338d987 Environmental → Air → Long-term EF 3.1 kg 0
fba7d625-1974-4078-a2a7-531992a432bd Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
86abc045-057a-4624-ab4e-dd00037e4254 Environmental → Air → Unknown EF 3.1 kg 4
86f45606-fa9a-46e2-9f3a-dbd865ccc47d Environmental → Ground → Agricultural EF 3.1 kg 4
02069666-0cc3-404c-99a0-d381f4fc9ae0 Environmental → Ground → Non-agricultural EF 3.1 kg 4
1083978f-1a68-4cfe-a4f3-82b95a5b43ff Environmental → Ground → Unknown EF 3.1 kg 4
8187fe82-29f5-4587-bd78-2c204833c9c4 Environmental → Water → Long-term EF 3.1 kg 0
e3677081-c4e3-4e65-8487-14e2a505509e Environmental → Water → Ocean EF 3.1 kg 4
e7db2fc8-4d16-4c19-b774-4651fc877451 Environmental → Water → Surface water EF 3.1 kg 4
92dd71ca-4915-4841-bbe3-60051da5061b 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-848255e99c51af09",
  "prefLabel": [
    {
      "@value": "Barium Bis{5-chloro-4-ethyl-2-[(2-hydroxy-1-naphthyl)diazenyl]benzenesulfonate}",
      "@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": "Benzenesulfonic acid, 5-chloro-4-ethyl-2-[(2-hydroxy-1-naphthalenyl)azo]-, barium salt (2:1)",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:67801-01-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=67801-01-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzenesulfonic acid, 5-chloro-4-ethyl-2-[2-(2-hydroxy-1-naphthalenyl)diazenyl]-, barium salt (2:1)",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:67801-01-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=67801-01-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C36H28BaCl2N4O8S2",
        "C36H30BaCl2N4O8S2"
      ],
      "attested_by": {
        "C36H28BaCl2N4O8S2": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ],
        "C36H30BaCl2N4O8S2": [
          "enrich_references.pubchem_semantic"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CID:105633",
            "CID:137221725"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CCc1cc(N=Nc2c(O)ccc3ccccc23)c(S(=O)(=O)[O-])cc1Cl.CCc1cc(N=Nc2c(O)ccc3ccccc23)c(S(=O)(=O)[O-])cc1Cl.[Ba+2]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "AICSNISOUYBXDO-UHFFFAOYSA-N",
        "XUDYBFMSKKDOQA-UHFFFAOYSA-L"
      ],
      "attested_by": {
        "AICSNISOUYBXDO-UHFFFAOYSA-N": [
          "enrich_references.pubchem_semantic"
        ],
        "XUDYBFMSKKDOQA-UHFFFAOYSA-L": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CID:105633",
            "CID:137221725"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CCc1cc(N=Nc2c(O)ccc3ccccc23)c(S(=O)(=O)[O-])cc1Cl.CCc1cc(N=Nc2c(O)ccc3ccccc23)c(S(=O)(=O)[O-])cc1Cl.[Ba+2]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CCc1cc(N=Nc2c(O)ccc3ccccc23)c(S(=O)(=O)[O-])cc1Cl.CCc1cc(N=Nc2c(O)ccc3ccccc23)c(S(=O)(=O)[O-])cc1Cl.[Ba+2]"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "Barium Bis{5-chloro-4-ethyl-2-[(2-hydroxy-1-naphthyl)diazenyl]benzenesulfonate}"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CCc1cc(N=Nc2c(O)ccc3ccccc23)c(S(=O)(=O)[O-])cc1Cl.CCc1cc(N=Nc2c(O)ccc3ccccc23)c(S(=O)(=O)[O-])cc1Cl.[Ba+2]"
          ]
        }
      ],
      "attested_by": {
        "CCc1cc(N=Nc2c(O)ccc3ccccc23)c(S(=O)(=O)[O-])cc1Cl.CCc1cc(N=Nc2c(O)ccc3ccccc23)c(S(=O)(=O)[O-])cc1Cl.[Ba+2]": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/2C18H15ClN2O4S.Ba/c2*1-2-11-9-15(17(10-14(11)19)26(23,24)25)20-21-18-13-6-4-3-5-12(13)7-8-16(18)22;/h2*3-10,22H,2H2,1H3,(H,23,24,25);/q;;+2/p-2"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "Barium Bis{5-chloro-4-ethyl-2-[(2-hydroxy-1-naphthyl)diazenyl]benzenesulfonate}"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CCc1cc(N=Nc2c(O)ccc3ccccc23)c(S(=O)(=O)[O-])cc1Cl.CCc1cc(N=Nc2c(O)ccc3ccccc23)c(S(=O)(=O)[O-])cc1Cl.[Ba+2]"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/2C18H15ClN2O4S.Ba/c2*1-2-11-9-15(17(10-14(11)19)26(23,24)25)20-21-18-13-6-4-3-5-12(13)7-8-16(18)22;/h2*3-10,22H,2H2,1H3,(H,23,24,25);/q;;+2/p-2": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "Barium Bis{5-chloro-4-ethyl-2-[(2-hydroxy-1-naphthyl)diazenyl]benzenesulfonate}"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "Barium Bis{5-chloro-4-ethyl-2-[(2-hydroxy-1-naphthyl)diazenyl]benzenesulfonate}"
        ]
      },
      "attested_by": {
        "Barium Bis{5-chloro-4-ethyl-2-[(2-hydroxy-1-naphthyl)diazenyl]benzenesulfonate}": [
          "opsin_iupac"
        ]
      }
    }
  },
  "references": [
    {
      "@id": "https://chem.echa.europa.eu/100.061.002",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:105633;CAS:67801-01-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[67801-01-8]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=67801-01-8",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "67801-01-8"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID0070607",
      "provenance": {
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        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:105633;CAS:67801-01-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[67801-01-8]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/105633",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:105633;CAS:67801-01-8"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[67801-01-8]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/137221725",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:137221725;CAS:67801-01-8"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[67801-01-8]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q81997973",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:105633;CAS:67801-01-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[67801-01-8]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "02069666-0cc3-404c-99a0-d381f4fc9ae0",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "multi_component_ionic",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/ChemicalSalt"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:wasDerivedFrom": "semantic_typing.rule.multi_component_ionic"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "67801-01-8"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=67801-01-8"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=67801-01-8"
        }
      ],
      "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": [
        "267-122-6"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=267-122-6"
      ],
      "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/ChemicalSalt"
  ]
}

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