Brightway Flows 1.0
GitHub

2-methoxy-4-(trifluoromethyl)pyridine

fo-cb0a5954d4525908

Identity

Type
Neutral molecule
CAS
219715-34-1
EC
606-870-3
Origin
EF 3.1 hybrid_name_cas_v1
Changes
53 across every transformer

Structure

Structure diagram for 2-methoxy-4-(trifluoromethyl)pyridine

Alternative labels

1

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string BYGXVIBRFSQTPY-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C7H6F3NO/c1-12-6-4-5(2-3-11-6)7(8,9)10/h2-4H,1H3
IUPAC name chemrof:IUPAC_name 2-methoxy-4-(trifluoromethyl)pyridine
Molecular formula chemrof:molecular_formula C7H6F3NO
Molecular mass chemrof:molecular_mass 177.125
Monoisotopic mass chemrof:monoisotopic_mass 177.040148
SMILES string chemrof:smiles_string COc1cc(C(F)(F)F)ccn1

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=219715-34-1 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.121.578 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID20889132 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/18539797 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q72486339 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
867d6d60-cc67-4ade-845b-3aabf5b20d46 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
37e0f282-8dec-42b7-8ca9-9a457c875561 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
ad4050a8-6df2-4ceb-9478-8ca88c0b2864 Environmental → Air → Indoor EF 3.1 kg 2
61a3062f-ded6-4538-aaff-e60c758c5da3 Environmental → Air → Long-term EF 3.1 kg 0
c93db1cf-4df7-40fb-92da-95eadc9582d4 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
19b85553-5e40-4a2f-bdef-09aac9efc085 Environmental → Air → Unknown EF 3.1 kg 2
0f4cff2f-4227-4660-b98d-697baff65681 Environmental → Ground → Agricultural EF 3.1 kg 2
72d5f139-246f-4f67-99b6-83a7710f9d5c Environmental → Ground → Non-agricultural EF 3.1 kg 2
6dc9b86d-77c6-43d1-a77e-68361c167d50 Environmental → Ground → Unknown EF 3.1 kg 2
93faf7da-aaf6-43b7-82ca-1494dd670b61 Environmental → Water → Long-term EF 3.1 kg 0
5c264566-12d4-4c6a-ad56-3f58736c9014 Environmental → Water → Ocean EF 3.1 kg 2
6f12371c-50c8-4f1d-ad00-f9fbf86a3b1e Environmental → Water → Surface water EF 3.1 kg 2
416e9471-17fb-4102-98a8-0e79e265d3c0 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (53 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-cb0a5954d4525908",
  "prefLabel": [
    {
      "@value": "2-methoxy-4-(trifluoromethyl)pyridine",
      "@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": "Pyridine, 2-methoxy-4-(trifluoromethyl)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:219715-34-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=219715-34-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C7H6F3NO"
      ],
      "attested_by": {
        "C7H6F3NO": [
          "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:18539797"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "COc1cc(C(F)(F)F)ccn1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "BYGXVIBRFSQTPY-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "BYGXVIBRFSQTPY-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:18539797"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "COc1cc(C(F)(F)F)ccn1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "COc1cc(C(F)(F)F)ccn1"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "2-methoxy-4-(trifluoromethyl)pyridine"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "COc1cc(C(F)(F)F)ccn1"
          ]
        }
      ],
      "attested_by": {
        "COc1cc(C(F)(F)F)ccn1": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C7H6F3NO/c1-12-6-4-5(2-3-11-6)7(8,9)10/h2-4H,1H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "2-methoxy-4-(trifluoromethyl)pyridine"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "COc1cc(C(F)(F)F)ccn1"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C7H6F3NO/c1-12-6-4-5(2-3-11-6)7(8,9)10/h2-4H,1H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "2-methoxy-4-(trifluoromethyl)pyridine"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "2-methoxy-4-(trifluoromethyl)pyridine"
        ]
      },
      "attested_by": {
        "2-methoxy-4-(trifluoromethyl)pyridine": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        177.125
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "COC1=NC=CC(=C1)C(F)(F)F"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "COc1cc(C(F)(F)F)ccn1"
          ]
        }
      ],
      "attested_by": {
        "177.125": [
          "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": [
        177.040148
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "COC1=NC=CC(=C1)C(F)(F)F"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "COc1cc(C(F)(F)F)ccn1"
          ]
        }
      ],
      "attested_by": {
        "177.040148": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
      "@id": "https://chem.echa.europa.eu/100.121.578",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:18539797;CAS:219715-34-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[219715-34-1]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=219715-34-1",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:18539797;CAS:219715-34-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[219715-34-1]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID20889132",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:18539797;CAS:219715-34-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[219715-34-1]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/18539797",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:18539797;CAS:219715-34-1"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[219715-34-1]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q72486339",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:18539797;CAS:219715-34-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[219715-34-1]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "0f4cff2f-4227-4660-b98d-697baff65681",
    "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": "brightway-flows",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "219715-34-1"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=219715-34-1"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=219715-34-1"
        }
      ],
      "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": [
        "606-870-3"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=606-870-3"
      ],
      "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/NeutralMolecule"
  ]
}

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