Consensus flow list

Identity

Type
MolecularComplex
CAS
13185-09-6
EC
236-138-5
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 1-benzyl-1,2-dihydro-3h-indazol-3-one, Sodium Salt

Alternative labels

6

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string ZNNZQGXPPQUHPX-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C14H12N2O.Na/c17-14-12-8-4-5-9-13(12)16(15-14)10-11-6-2-1-3-7-11;/h1-9H,10H2,(H,15,17);
IUPAC name chemrof:IUPAC_name 1-benzyl-1,2-dihydro-3h-indazol-3-one, Sodium Salt
Molecular formula chemrof:molecular_formula C14H12N2NaO
Molecular mass chemrof:molecular_mass 247.253
Monoisotopic mass chemrof:monoisotopic_mass 247.084732
SMILES string chemrof:smiles_string O=c1[nH]n(Cc2ccccc2)c2ccccc12.[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=13185-09-6 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/70407538 enrich_references.pubchem_compound

Elementary flows

13
Flow Context Source Unit CFs
3c6d806e-5901-4635-834b-e88011155c17 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
61112911-76f3-47cf-b467-99f51f0019c4 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
1e173531-6ec3-412d-bbb9-3eef707a25b0 Environmental → Air → Indoor EF 3.1 kg 2
7b7cc15d-eadf-4b4c-b512-7866f44115f5 Environmental → Air → Long-term EF 3.1 kg 0
2910aa97-6486-4077-a9eb-8e3b2e274f3d Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
7dbc6c35-39b9-4195-a679-204879730ec5 Environmental → Air → Unknown EF 3.1 kg 2
265ed910-3da5-42c6-a071-adcf4ae60cb5 Environmental → Ground → Agricultural EF 3.1 kg 2
19523ea0-17d7-4b63-8053-7ceaf1caf7f7 Environmental → Ground → Non-agricultural EF 3.1 kg 2
286142e6-5edf-4307-a5a6-3b5a7187d794 Environmental → Ground → Unknown EF 3.1 kg 2
9b89df7e-5ddf-4555-9fef-b39dff1b08d7 Environmental → Water → Long-term EF 3.1 kg 0
7ce0881d-455d-4235-b571-802af205040e Environmental → Water → Ocean EF 3.1 kg 2
60f65708-cc69-4e8b-bb77-78e81ec5c793 Environmental → Water → Surface water EF 3.1 kg 2
7da831f9-f564-47d5-b554-eda828b5aea2 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-bfc1707b2753a299",
  "prefLabel": [
    {
      "@value": "1-benzyl-1,2-dihydro-3h-indazol-3-one, Sodium Salt",
      "@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": "1-Benzyl-3-hydroxy-1H-indazole sodium salt",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:13185-09-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=13185-09-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1-Benzyl-3-hydroxyindazole sodium salt",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:13185-09-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=13185-09-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1H-Indazol-3-ol, 1-benzyl-, sodium salt",
      "@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=13185-09-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1H-Indazole, 1-benzyl-3-hydroxy-, sodium salt",
      "@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=13185-09-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3H-Indazol-3-one, 1,2-dihydro-1-(phenylmethyl)-, sodium salt",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
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          "EF 3.1",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3H-Indazol-3-one, 1,2-dihydro-1-(phenylmethyl)-, sodium salt (1:1)",
      "@language": "en",
      "@lang": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
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  ],
  "properties": {
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      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C14H12N2NaO"
      ],
      "attested_by": {
        "C14H12N2NaO": [
          "enrich_references.pubchem_semantic",
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        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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          "prov:hadPrimarySource": [
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          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
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          "prov:hadPrimarySource": [
            "O=c1[nH]n(Cc2ccccc2)c2ccccc12.[Na]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
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        "ZNNZQGXPPQUHPX-UHFFFAOYSA-N"
      ],
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          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
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        },
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          "prov:hadPrimarySource": [
            "O=c1[nH]n(Cc2ccccc2)c2ccccc12.[Na]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "O=c1[nH]n(Cc2ccccc2)c2ccccc12.[Na]"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
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            "1-benzyl-1,2-dihydro-3h-indazol-3-one, Sodium Salt"
          ]
        },
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=c1[nH]n(Cc2ccccc2)c2ccccc12.[Na]"
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    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C14H12N2O.Na/c17-14-12-8-4-5-9-13(12)16(15-14)10-11-6-2-1-3-7-11;/h1-9H,10H2,(H,15,17);"
      ],
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          "prov:hadPrimarySource": [
            "1-benzyl-1,2-dihydro-3h-indazol-3-one, Sodium Salt"
          ]
        },
        {
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          "prov:hadPrimarySource": [
            "O=c1[nH]n(Cc2ccccc2)c2ccccc12.[Na]"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C14H12N2O.Na/c17-14-12-8-4-5-9-13(12)16(15-14)10-11-6-2-1-3-7-11;/h1-9H,10H2,(H,15,17);": [
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        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
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      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C1=CC=C(C=C1)CN2C3=CC=CC=C3C(=O)N2.[Na]"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=c1[nH]n(Cc2ccccc2)c2ccccc12.[Na]"
          ]
        }
      ],
      "attested_by": {
        "247.253": [
          "rdkit_post_consensus",
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        ]
      },
      "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": [
        247.084732
      ],
      "provenance": [
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            "C1=CC=C(C=C1)CN2C3=CC=CC=C3C(=O)N2.[Na]"
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          ]
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      "rdfs:label": "IUPAC name",
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      ],
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        ]
      },
      "attested_by": {
        "1-benzyl-1,2-dihydro-3h-indazol-3-one, Sodium Salt": [
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      }
    }
  },
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        "prov:wasDerivedFrom": "pubchem.by_cas[13185-09-6]"
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    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "19523ea0-17d7-4b63-8053-7ceaf1caf7f7",
    "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"
      }
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  },
  "classifications": {
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      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=13185-09-6"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
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        "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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