Consensus flow list

Identity

Type
Neutral molecule
CAS
454-89-7
EC
207-228-1
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for Α,α,α-trifluoro-3-tolualdehyde

Alternative labels

6

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string NMTUHPSKJJYGML-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C8H5F3O/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-5H
IUPAC name chemrof:IUPAC_name 3-(Trifluoromethyl)benzaldehyde
Molecular formula chemrof:molecular_formula C8H5F3O
Molecular mass chemrof:molecular_mass 174.121
Monoisotopic mass chemrof:monoisotopic_mass 174.029249
SMILES string chemrof:smiles_string O=Cc1cccc(C(F)(F)F)c1

Known URLs

8

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=454-89-7 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.006.572 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID8022032 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL4561632 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/AT7H4H5U3E enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J60.109H enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/67990 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27274112 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
176c4989-8585-4dd5-b997-441c1d96f571 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
5ba47eb6-3d30-4da1-ac6e-027acdbba053 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
b6cfdfe7-cb3a-48f3-a995-02923ad4d3f5 Environmental → Air → Indoor EF 3.1 kg 2
a282e1d3-5e8a-4e48-b539-73eab3c7c31d Environmental → Air → Long-term EF 3.1 kg 0
c6cd803e-3a0c-420b-a9c6-46263a3dee4c Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
b873c5d8-0354-4a76-9a6a-2c7cee2971c6 Environmental → Air → Unknown EF 3.1 kg 2
6037aea1-e6af-4c3b-8464-3ea206afce15 Environmental → Ground → Agricultural EF 3.1 kg 2
ab31ffed-0823-4cdb-bccc-e4bdc8eb4df6 Environmental → Ground → Non-agricultural EF 3.1 kg 2
4f4a6295-ee61-4c62-8981-d71babc24311 Environmental → Ground → Unknown EF 3.1 kg 2
73db97b2-9874-4b07-9a6d-d3cdbf03b839 Environmental → Water → Long-term EF 3.1 kg 0
9b5f1c9b-ea63-4a26-a0a7-412af03b9637 Environmental → Water → Ocean EF 3.1 kg 2
4feb669f-f5db-406a-a9df-9bb689576724 Environmental → Water → Surface water EF 3.1 kg 2
8d40e96e-96e6-4f02-a259-701e63a2c18d Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-c409c2343861b4da",
  "prefLabel": [
    {
      "@value": "Α,α,α-trifluoro-3-tolualdehyde",
      "@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": "3-(Trifluoromethyl)benzaldehyde",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:454-89-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=454-89-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3-(Trifluoromethyl)phenylcarboxaldehyde",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:454-89-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=454-89-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzaldehyde, 3-(trifluoromethyl)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:454-89-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=454-89-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "m-(Trifluoromethyl)benzaldehyde",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:454-89-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=454-89-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "m-Tolualdehyde, α,α,α-trifluoro-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:454-89-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=454-89-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "α,α,α-Trifluoro-m-tolualdehyde",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:454-89-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=454-89-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C8H5F3O"
      ],
      "attested_by": {
        "C8H5F3O": [
          "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:67990"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=Cc1cccc(C(F)(F)F)c1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "NMTUHPSKJJYGML-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "NMTUHPSKJJYGML-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:67990"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=Cc1cccc(C(F)(F)F)c1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "O=Cc1cccc(C(F)(F)F)c1"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "3-(Trifluoromethyl)benzaldehyde"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=Cc1cccc(C(F)(F)F)c1"
          ]
        }
      ],
      "attested_by": {
        "O=Cc1cccc(C(F)(F)F)c1": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C8H5F3O/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-5H"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "3-(Trifluoromethyl)benzaldehyde"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=Cc1cccc(C(F)(F)F)c1"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C8H5F3O/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-5H": [
          "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)benzaldehyde"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "3-(Trifluoromethyl)benzaldehyde"
        ]
      },
      "attested_by": {
        "3-(Trifluoromethyl)benzaldehyde": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        174.121
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C1=CC(=CC(=C1)C(F)(F)F)C=O"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=Cc1cccc(C(F)(F)F)c1"
          ]
        }
      ],
      "attested_by": {
        "174.121": [
          "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": [
        174.029249
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C1=CC(=CC(=C1)C(F)(F)F)C=O"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=Cc1cccc(C(F)(F)F)c1"
          ]
        }
      ],
      "attested_by": {
        "174.029249": [
          "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=J60.109H",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:67990;CAS:454-89-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[454-89-7]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.006.572",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:67990;CAS:454-89-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[454-89-7]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=454-89-7",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:67990;CAS:454-89-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[454-89-7]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID8022032",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:67990;CAS:454-89-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[454-89-7]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/AT7H4H5U3E",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:67990;CAS:454-89-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[454-89-7]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/67990",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:67990;CAS:454-89-7"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[454-89-7]"
      }
    },
    {
      "@id": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL4561632",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:67990;CAS:454-89-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[454-89-7]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q27274112",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:67990;CAS:454-89-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[454-89-7]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "176c4989-8585-4dd5-b997-441c1d96f571",
    "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": [
        "454-89-7"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=454-89-7"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=454-89-7"
        }
      ],
      "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": [
        "207-228-1"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=207-228-1"
      ],
      "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/NeutralMolecule"
  ]
}

Keyboard

?
Show or hide this map
Esc
Close

More as the sections are built.