Brightway Flows 1.0
GitHub

4-fluorobenzaldehyde

fo-5a3fd58dc0bead6d

Identity

Type
Neutral molecule
CAS
459-57-4
EC
207-293-6
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 4-fluorobenzaldehyde

Alternative labels

4

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string UOQXIWFBQSVDPP-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C7H5FO/c8-7-3-1-6(5-9)2-4-7/h1-5H
IUPAC name chemrof:IUPAC_name 4-fluorobenzaldehyde
Molecular formula chemrof:molecular_formula C7H5FO
Molecular mass chemrof:molecular_mass 124.114
Monoisotopic mass chemrof:monoisotopic_mass 124.032443
SMILES string chemrof:smiles_string O=Cc1ccc(F)cc1

Known URLs

10

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=459-57-4 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.006.631 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID0038756 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=68095 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3183207 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/N8681893GA enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J30.718A enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/68023 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=543845 enrich_references.pubchem_identifier_url
Wikidata https://www.wikidata.org/wiki/Q27284696 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
752bc790-ebb0-4139-9375-1919ed29d547 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
1562d5ef-7e95-4b26-8dd4-c692d974c7ee Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
245abbde-f7f3-4459-b1d7-7241a6a80020 Environmental → Air → Indoor EF 3.1 kg 2
47fe27c4-820a-442e-9499-2f402335b085 Environmental → Air → Long-term EF 3.1 kg 0
4738a9ee-585b-44aa-b7fa-63f266b146ea Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
833df3d8-b75f-41fa-b365-b73bd4b61ae8 Environmental → Air → Unknown EF 3.1 kg 2
40504e17-0b09-4f2c-b946-856f450268ea Environmental → Ground → Agricultural EF 3.1 kg 2
72c3e744-d227-432f-b99e-c2fd9395fc7f Environmental → Ground → Non-agricultural EF 3.1 kg 2
0aaec881-55dc-4f9f-8894-96deaa5f5677 Environmental → Ground → Unknown EF 3.1 kg 2
088bb10d-1aac-4bfa-b147-59be594b3e05 Environmental → Water → Long-term EF 3.1 kg 0
330a2a16-ac1c-4a67-b122-bb0600740d14 Environmental → Water → Ocean EF 3.1 kg 2
12b1b1eb-66c8-4668-957b-031eca8979a0 Environmental → Water → Surface water EF 3.1 kg 2
8790794c-34fb-424c-b96d-d2522a4489d8 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-5a3fd58dc0bead6d",
  "prefLabel": [
    {
      "@value": "4-fluorobenzaldehyde",
      "@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": "Benzaldehyde, 4-fluoro-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:459-57-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=459-57-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzaldehyde, p-fluoro-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:459-57-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=459-57-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "p-Fluorobenzaldehyde",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:459-57-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=459-57-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "p-Fluorobenzenecarboxaldehyde",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:459-57-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=459-57-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C7H5FO"
      ],
      "attested_by": {
        "C7H5FO": [
          "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:68023"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "O=Cc1ccc(F)cc1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "UOQXIWFBQSVDPP-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "UOQXIWFBQSVDPP-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:68023"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "O=Cc1ccc(F)cc1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "O=Cc1ccc(F)cc1"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "4-fluorobenzaldehyde"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "O=Cc1ccc(F)cc1"
          ]
        }
      ],
      "attested_by": {
        "O=Cc1ccc(F)cc1": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C7H5FO/c8-7-3-1-6(5-9)2-4-7/h1-5H"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "4-fluorobenzaldehyde"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "O=Cc1ccc(F)cc1"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C7H5FO/c8-7-3-1-6(5-9)2-4-7/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": [
        "4-fluorobenzaldehyde"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "4-fluorobenzaldehyde"
        ]
      },
      "attested_by": {
        "4-fluorobenzaldehyde": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        124.114
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "C1=CC(=CC=C1C=O)F"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "O=Cc1ccc(F)cc1"
          ]
        }
      ],
      "attested_by": {
        "124.114": [
          "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": [
        124.032443
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "C1=CC(=CC=C1C=O)F"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "O=Cc1ccc(F)cc1"
          ]
        }
      ],
      "attested_by": {
        "124.032443": [
          "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=J30.718A",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:68023;CAS:459-57-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[459-57-4]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.006.631",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:68023;CAS:459-57-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[459-57-4]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=459-57-4",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "459-57-4"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID0038756",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:68023;CAS:459-57-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[459-57-4]"
      }
    },
    {
      "@id": "https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=68095",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:68023;CAS:459-57-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[459-57-4]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/N8681893GA",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:68023;CAS:459-57-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[459-57-4]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/68023",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:68023;CAS:459-57-4"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[459-57-4]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=543845",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:68023;CAS:459-57-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[459-57-4]"
      }
    },
    {
      "@id": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3183207",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:68023;CAS:459-57-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[459-57-4]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q27284696",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:68023;CAS:459-57-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[459-57-4]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "088bb10d-1aac-4bfa-b147-59be594b3e05",
    "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": [
        "459-57-4"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=459-57-4"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=459-57-4"
        }
      ],
      "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": [
        "207-293-6"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=207-293-6"
      ],
      "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