Consensus flow list

Identity

Type
Neutral molecule
CAS
99627-05-1
EC
436-120-9
Origin
EF 3.1 hybrid_name_cas_v1
Changes
53 across every transformer

Structure

Structure diagram for 3,4,5-trifluorophenol

Alternative labels

1

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string ZRTWIJKGTUGZJY-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C6H3F3O/c7-4-1-3(10)2-5(8)6(4)9/h1-2,10H
IUPAC name chemrof:IUPAC_name 3,4,5-trifluorophenol
Molecular formula chemrof:molecular_formula C6H3F3O
Molecular mass chemrof:molecular_mass 148.083
Monoisotopic mass chemrof:monoisotopic_mass 148.013599
SMILES string chemrof:smiles_string Oc1cc(F)c(F)c(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=99627-05-1 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.103.430 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.131.226 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID00380718 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/4ZDN5FRN89 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J432.240A enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/2777943 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q72513181 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
49b833e9-099c-4790-8d7b-2e1778c3fa50 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
65df402c-bae5-4620-b90f-72a3b34451d0 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
b6f130e9-0edd-484e-91f9-07a268689959 Environmental → Air → Indoor EF 3.1 kg 4
9716ef5c-0cfa-4954-b307-93925c7fe832 Environmental → Air → Long-term EF 3.1 kg 0
a0eb7e2e-d8b5-4c45-8907-cabddf247638 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
c9f2462c-5c5d-457f-a325-ab1ab534065d Environmental → Air → Unknown EF 3.1 kg 4
1ff7212f-3317-431c-b6ff-aaf1a5a5957a Environmental → Ground → Agricultural EF 3.1 kg 4
1f984489-2c1b-4081-9afb-38837ae1174d Environmental → Ground → Non-agricultural EF 3.1 kg 4
196837b1-9c49-45ff-9af6-738278a85abb Environmental → Ground → Unknown EF 3.1 kg 4
e0f1d8bc-2cc5-48c0-ad5e-154ff2e19d15 Environmental → Water → Long-term EF 3.1 kg 0
e96f8724-b9f4-4509-8fc4-70badc724dbd Environmental → Water → Ocean EF 3.1 kg 4
68111489-4371-477e-a8c1-625e8825eddc Environmental → Water → Surface water EF 3.1 kg 4
79b58e5d-272c-42b1-b2e8-439b18ce6504 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (53 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-12652d585386c486",
  "prefLabel": [
    {
      "@value": "3,4,5-trifluorophenol",
      "@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": "Phenol, 3,4,5-trifluoro-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:99627-05-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=99627-05-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C6H3F3O"
      ],
      "attested_by": {
        "C6H3F3O": [
          "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:2777943"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Oc1cc(F)c(F)c(F)c1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "ZRTWIJKGTUGZJY-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "ZRTWIJKGTUGZJY-UHFFFAOYSA-N": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
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          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
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          "prov:hadPrimarySource": [
            "Oc1cc(F)c(F)c(F)c1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "Oc1cc(F)c(F)c(F)c1"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "3,4,5-trifluorophenol"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Oc1cc(F)c(F)c(F)c1"
          ]
        }
      ],
      "attested_by": {
        "Oc1cc(F)c(F)c(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/C6H3F3O/c7-4-1-3(10)2-5(8)6(4)9/h1-2,10H"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "3,4,5-trifluorophenol"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Oc1cc(F)c(F)c(F)c1"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C6H3F3O/c7-4-1-3(10)2-5(8)6(4)9/h1-2,10H": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "3,4,5-trifluorophenol"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "3,4,5-trifluorophenol"
        ]
      },
      "attested_by": {
        "3,4,5-trifluorophenol": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        148.083
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C1=C(C=C(C(=C1F)F)F)O"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Oc1cc(F)c(F)c(F)c1"
          ]
        }
      ],
      "attested_by": {
        "148.083": [
          "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": [
        148.013599
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C1=C(C=C(C(=C1F)F)F)O"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Oc1cc(F)c(F)c(F)c1"
          ]
        }
      ],
      "attested_by": {
        "148.013599": [
          "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=J432.240A",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:2777943;CAS:99627-05-1"
        ],
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      }
    },
    {
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        "prov:wasDerivedFrom": "pubchem.identifiers[99627-05-1]"
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    },
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    },
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    {
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        "prov:wasDerivedFrom": "pubchem.identifiers[99627-05-1]"
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  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "196837b1-9c49-45ff-9af6-738278a85abb",
    "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": [
        "99627-05-1"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=99627-05-1"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
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        }
      ],
      "provenance": {
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        "prov:wasDerivedFrom": "cas_numbers"
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      ],
      "provenance": {
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        "prov:hadPrimarySource": [
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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/NeutralMolecule"
  ]
}

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