Consensus flow list

Identity

Type
Neutral molecule
CAS
88-30-2
EC
201-818-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 3-trifluoromethyl-4-nitrophenol

Alternative labels

8

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string ZEFMBAFMCSYJOO-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C7H4F3NO3/c8-7(9,10)5-3-4(12)1-2-6(5)11(13)14/h1-3,12H
IUPAC name chemrof:IUPAC_name 3-trifluoromethyl-4-nitrophenol
Molecular formula chemrof:molecular_formula C7H4F3NO3
Molecular mass chemrof:molecular_mass 207.107
Monoisotopic mass chemrof:monoisotopic_mass 207.014328
SMILES string chemrof:smiles_string O=[N+]([O-])c1ccc(O)cc1C(F)(F)F

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=88-30-2 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.001.653 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID7021788 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=59758 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1878174 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/96W52A3IFS enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0246527 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J4.292G enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/6931 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q10860679 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
e2fb2bdf-6555-11dd-ad8b-0800200c9a66 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
fe0acd60-3ddc-11dd-a9fc-0050c2490048 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
dde50073-22b1-4cb5-a29d-58dc9d18b69b Environmental → Air → Indoor EF 3.1 kg 2
fe0acd60-3ddc-11dd-a9fb-0050c2490048 Environmental → Air → Long-term EF 3.1 kg 0
fe0acd60-3ddc-11dd-a9fd-0050c2490048 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
fe0acd60-3ddc-11dd-a9fa-0050c2490048 Environmental → Air → Unknown EF 3.1 kg 2
fe0acd60-3ddc-11dd-a9f8-0050c2490048 Environmental → Ground → Agricultural EF 3.1 kg 2
fe0acd60-3ddc-11dd-aa01-0050c2490048 Environmental → Ground → Non-agricultural EF 3.1 kg 2
fe0acd60-3ddc-11dd-a9f9-0050c2490048 Environmental → Ground → Unknown EF 3.1 kg 2
fe0acd60-3ddc-11dd-a9ff-0050c2490048 Environmental → Water → Long-term EF 3.1 kg 0
fe0acd60-3ddc-11dd-aa02-0050c2490048 Environmental → Water → Ocean EF 3.1 kg 2
fe0acd60-3ddc-11dd-a9fe-0050c2490048 Environmental → Water → Surface water EF 3.1 kg 2
fe0acd60-3ddc-11dd-aa00-0050c2490048 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-111233a53584e54e",
  "prefLabel": [
    {
      "@value": "3-trifluoromethyl-4-nitrophenol",
      "@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": "1-Nitro-4-hydroxy-2-(trifluoromethyl)benzene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:88-30-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=88-30-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3-(Trifluoromethyl)-4-nitrophenol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:88-30-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=88-30-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "4-Nitro-3-(trifluoromethyl)phenol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:88-30-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=88-30-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "5-Hydroxy-2-nitrobenzotrifluoride",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:88-30-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=88-30-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Lamprecid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:88-30-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=88-30-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "m-Cresol, α,α,α-trifluoro-4-nitro-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:88-30-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=88-30-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Phenol, 4-nitro-3-(trifluoromethyl)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:88-30-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=88-30-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "α,α,α-Trifluoro-4-nitro-m-cresol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:88-30-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=88-30-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C7H4F3NO3"
      ],
      "attested_by": {
        "C7H4F3NO3": [
          "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:6931"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=[N+]([O-])c1ccc(O)cc1C(F)(F)F"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "ZEFMBAFMCSYJOO-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "ZEFMBAFMCSYJOO-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:6931"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=[N+]([O-])c1ccc(O)cc1C(F)(F)F"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "O=[N+]([O-])c1ccc(O)cc1C(F)(F)F"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "3-trifluoromethyl-4-nitrophenol"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=[N+]([O-])c1ccc(O)cc1C(F)(F)F"
          ]
        }
      ],
      "attested_by": {
        "O=[N+]([O-])c1ccc(O)cc1C(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/C7H4F3NO3/c8-7(9,10)5-3-4(12)1-2-6(5)11(13)14/h1-3,12H"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "3-trifluoromethyl-4-nitrophenol"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=[N+]([O-])c1ccc(O)cc1C(F)(F)F"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C7H4F3NO3/c8-7(9,10)5-3-4(12)1-2-6(5)11(13)14/h1-3,12H": [
          "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-4-nitrophenol"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "3-trifluoromethyl-4-nitrophenol"
        ]
      },
      "attested_by": {
        "3-trifluoromethyl-4-nitrophenol": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        207.107
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C1=CC(=C(C=C1O)C(F)(F)F)[N+](=O)[O-]"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=[N+]([O-])c1ccc(O)cc1C(F)(F)F"
          ]
        }
      ],
      "attested_by": {
        "207.107": [
          "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": [
        207.014328
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C1=CC(=C(C=C1O)C(F)(F)F)[N+](=O)[O-]"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=[N+]([O-])c1ccc(O)cc1C(F)(F)F"
          ]
        }
      ],
      "attested_by": {
        "207.014328": [
          "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=J4.292G",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:6931;CAS:88-30-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[88-30-2]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.001.653",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:6931;CAS:88-30-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[88-30-2]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=88-30-2",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:6931;CAS:88-30-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[88-30-2]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID7021788",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:6931;CAS:88-30-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[88-30-2]"
      }
    },
    {
      "@id": "https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=59758",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:6931;CAS:88-30-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[88-30-2]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/96W52A3IFS",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:6931;CAS:88-30-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[88-30-2]"
      }
    },
    {
      "@id": "https://hmdb.ca/metabolites/HMDB0246527",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:6931;CAS:88-30-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[88-30-2]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/6931",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:6931;CAS:88-30-2"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[88-30-2]"
      }
    },
    {
      "@id": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1878174",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:6931;CAS:88-30-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[88-30-2]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q10860679",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:6931;CAS:88-30-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[88-30-2]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "dde50073-22b1-4cb5-a29d-58dc9d18b69b",
    "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": [
        "88-30-2"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=88-30-2"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=88-30-2"
        }
      ],
      "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": [
        "201-818-2"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=201-818-2"
      ],
      "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.