Consensus flow list

Identity

Type
Molecular complex
CAS
118685-34-0
EC
404-450-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for Sodium5-n-butylbenzotriazole

Alternative labels

2

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string JWIZJSPTACJGQQ-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C10H13N3.Na/c1-2-3-4-8-5-6-9-10(7-8)12-13-11-9;/h5-7H,2-4H2,1H3,(H,11,12,13);
IUPAC name chemrof:IUPAC_name 1H-Benzotriazole, 5-butyl-, sodium salt
Molecular formula chemrof:molecular_formula C10H13N3Na
Molecular mass chemrof:molecular_mass 198.225
Monoisotopic mass chemrof:monoisotopic_mass 198.100717
SMILES string chemrof:smiles_string CCCCc1ccc2[nH]nnc2c1.[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=118685-34-0 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/131845307 enrich_references.pubchem_compound

Elementary flows

13
Flow Context Source Unit CFs
aef884cc-8a53-47c4-92c9-e7d0fa2547ce Environmental → Air → Aircraft cruise height EF 3.1 kg 2
67ff6d50-d0f1-416b-aec1-8dc37666f29d Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
20228cbe-b580-4577-a2f0-56d2ce32b0cb Environmental → Air → Indoor EF 3.1 kg 2
7a169e0b-dd6e-4d94-bb82-b1f70d4a6b20 Environmental → Air → Long-term EF 3.1 kg 0
7aafed95-fe57-4a67-bdd4-9445554a988a Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
917fa3ed-1f8c-4f17-b2a9-d32484255a9a Environmental → Air → Unknown EF 3.1 kg 2
bbaf61eb-e796-4cde-ba5a-b5541d0e80a4 Environmental → Ground → Agricultural EF 3.1 kg 2
537b03bc-c0f2-4251-8093-a87ce06410aa Environmental → Ground → Non-agricultural EF 3.1 kg 2
4b3c82f9-eb96-445b-a7b0-24d6431441a3 Environmental → Ground → Unknown EF 3.1 kg 2
2179a9aa-1bac-4a17-bea6-a56716529cc3 Environmental → Water → Long-term EF 3.1 kg 0
cfe1d2b9-860c-4744-aafc-10d2ecfc6cdb Environmental → Water → Ocean EF 3.1 kg 2
26994cee-d7c4-4645-9e4d-77e679faf855 Environmental → Water → Surface water EF 3.1 kg 2
5aae5db9-afff-40dd-af5a-23ea5816deaa 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-7ff10c90d32b0c27",
  "prefLabel": [
    {
      "@value": "Sodium5-n-butylbenzotriazole",
      "@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": "1H-Benzotriazole, 5-butyl-, sodium salt",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:118685-34-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=118685-34-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1H-Benzotriazole, 6-butyl-, sodium salt (1:1)",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:118685-34-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=118685-34-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C10H13N3Na"
      ],
      "attested_by": {
        "C10H13N3Na": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:131845307"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCc1ccc2[nH]nnc2c1.[Na]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "JWIZJSPTACJGQQ-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "JWIZJSPTACJGQQ-UHFFFAOYSA-N": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:131845307"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCc1ccc2[nH]nnc2c1.[Na]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CCCCc1ccc2[nH]nnc2c1.[Na]"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "1H-Benzotriazole, 5-butyl-, sodium salt"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCc1ccc2[nH]nnc2c1.[Na]"
          ]
        }
      ],
      "attested_by": {
        "CCCCc1ccc2[nH]nnc2c1.[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/C10H13N3.Na/c1-2-3-4-8-5-6-9-10(7-8)12-13-11-9;/h5-7H,2-4H2,1H3,(H,11,12,13);"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "1H-Benzotriazole, 5-butyl-, sodium salt"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCc1ccc2[nH]nnc2c1.[Na]"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C10H13N3.Na/c1-2-3-4-8-5-6-9-10(7-8)12-13-11-9;/h5-7H,2-4H2,1H3,(H,11,12,13);": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        198.225
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCC1=CC2=NNN=C2C=C1.[Na]"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCc1ccc2[nH]nnc2c1.[Na]"
          ]
        }
      ],
      "attested_by": {
        "198.225": [
          "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": [
        198.100717
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCC1=CC2=NNN=C2C=C1.[Na]"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCc1ccc2[nH]nnc2c1.[Na]"
          ]
        }
      ],
      "attested_by": {
        "198.100717": [
          "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": [
        "1H-Benzotriazole, 5-butyl-, sodium salt"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "1H-Benzotriazole, 5-butyl-, sodium salt"
        ]
      },
      "attested_by": {
        "1H-Benzotriazole, 5-butyl-, sodium salt": [
          "opsin_iupac"
        ]
      }
    }
  },
  "references": [
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=118685-34-0",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:131845307;CAS:118685-34-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[118685-34-0]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/131845307",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:131845307;CAS:118685-34-0"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[118685-34-0]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "20228cbe-b580-4577-a2f0-56d2ce32b0cb",
    "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": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.multi_component_neutral"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "118685-34-0"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=118685-34-0"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=118685-34-0"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "404-450-2"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=404-450-2"
      ],
      "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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