Consensus flow list

Identity

Type
Neutral molecule
CAS
104040-76-8
EC
Origin
EF 3.1 hybrid_name_cas_v1
Changes
52 across every transformer

Structure

Structure diagram for 3-(trifluoromethyl)pyridine-2-sulfonamide

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string HGJUZHZBAAXGPP-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C6H5F3N2O2S/c7-6(8,9)4-2-1-3-11-5(4)14(10,12)13/h1-3H,(H2,10,12,13)
IUPAC name chemrof:IUPAC_name 3-(trifluoromethyl)pyridine-2-sulfonamide
Molecular formula chemrof:molecular_formula C6H5F3N2O2S
Molecular mass chemrof:molecular_mass 226.179
Monoisotopic mass chemrof:monoisotopic_mass 226.002383
SMILES string chemrof:smiles_string NS(=O)(=O)c1ncccc1C(F)(F)F

Known URLs

5

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=104040-76-8 enrich_references.consensus_cas_link
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID10552368 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J268.474H enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/13910921 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q82432566 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
bbd8b77c-d9f7-479c-84a8-d117fd949c79 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
989cb7e9-314d-453a-a6ec-0d6d2baf6345 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
1cc5dc57-1f92-4081-8ea3-0e2497959ff0 Environmental → Air → Indoor EF 3.1 kg 2
6cd97f5c-5820-4ef4-82af-d9815f201d65 Environmental → Air → Long-term EF 3.1 kg 0
a72e60d5-f5c0-4d30-a757-db5766fa263a Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
24be9a4f-703c-4075-b45e-cbdbb3a7de23 Environmental → Air → Unknown EF 3.1 kg 2
1fda05ce-335a-4af8-a302-a33112d4731d Environmental → Ground → Agricultural EF 3.1 kg 2
709b7b02-7122-4e98-b5ee-e36838ecd493 Environmental → Ground → Non-agricultural EF 3.1 kg 2
ee76149f-bec1-470c-ae41-13b9d907e5cb Environmental → Ground → Unknown EF 3.1 kg 2
c01130e3-3f34-4f31-b233-a8caaf863c55 Environmental → Water → Long-term EF 3.1 kg 0
54e8fd77-a6e3-4bc6-8f08-df02cd74a6e6 Environmental → Water → Ocean EF 3.1 kg 2
727ec1b5-701c-4561-975d-32d7bd23405b Environmental → Water → Surface water EF 3.1 kg 2
dba71d7e-4455-465c-85f0-c9964e6fc787 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (52 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-d2f35dac98b2a097",
  "prefLabel": [
    {
      "@value": "3-(trifluoromethyl)pyridine-2-sulfonamide",
      "@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": [
        "C6H5F3N2O2S"
      ],
      "attested_by": {
        "C6H5F3N2O2S": [
          "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:13910921"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "NS(=O)(=O)c1ncccc1C(F)(F)F"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "HGJUZHZBAAXGPP-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "HGJUZHZBAAXGPP-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:13910921"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "NS(=O)(=O)c1ncccc1C(F)(F)F"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "NS(=O)(=O)c1ncccc1C(F)(F)F"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "3-(trifluoromethyl)pyridine-2-sulfonamide"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "NS(=O)(=O)c1ncccc1C(F)(F)F"
          ]
        }
      ],
      "attested_by": {
        "NS(=O)(=O)c1ncccc1C(F)(F)F": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C6H5F3N2O2S/c7-6(8,9)4-2-1-3-11-5(4)14(10,12)13/h1-3H,(H2,10,12,13)"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "3-(trifluoromethyl)pyridine-2-sulfonamide"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "NS(=O)(=O)c1ncccc1C(F)(F)F"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C6H5F3N2O2S/c7-6(8,9)4-2-1-3-11-5(4)14(10,12)13/h1-3H,(H2,10,12,13)": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "3-(trifluoromethyl)pyridine-2-sulfonamide"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "3-(trifluoromethyl)pyridine-2-sulfonamide"
        ]
      },
      "attested_by": {
        "3-(trifluoromethyl)pyridine-2-sulfonamide": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        226.179
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C1=CC(=C(N=C1)S(=O)(=O)N)C(F)(F)F"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "NS(=O)(=O)c1ncccc1C(F)(F)F"
          ]
        }
      ],
      "attested_by": {
        "226.179": [
          "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": [
        226.002383
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C1=CC(=C(N=C1)S(=O)(=O)N)C(F)(F)F"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "NS(=O)(=O)c1ncccc1C(F)(F)F"
          ]
        }
      ],
      "attested_by": {
        "226.002383": [
          "rdkit_post_consensus",
          "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=J268.474H",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:13910921;CAS:104040-76-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[104040-76-8]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=104040-76-8",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "104040-76-8"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID10552368",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:13910921;CAS:104040-76-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[104040-76-8]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/13910921",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:13910921;CAS:104040-76-8"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[104040-76-8]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q82432566",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:13910921;CAS:104040-76-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[104040-76-8]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "1cc5dc57-1f92-4081-8ea3-0e2497959ff0",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/NeutralMolecule"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "104040-76-8"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=104040-76-8"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=104040-76-8"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

Keyboard

?
Show or hide this map
Esc
Close

More as the sections are built.