Consensus flow list

(9,11)ß-epoxide-16α,17α,21-trihydroxypregna-1,4-diene-3,20-dione, 21-acetate, 16,17-acetonide

2b44b4e1-ed15-40cd-b8af-99b3295e229b

Identity

Substance
fo-96e2933653132935 NeutralMolecule
Source
EF 3.1
Unit
kg
Context
Environmental → Water → Long-term
CAS
25092-32-4
EC
607-542-2

Context

Dimension
Environmental
Media
Water
Water body
Long-term

Alternative labels

3

Source lists

1
List Version Source flow Name there Why this flow
EF 3.1 2b44b4e1-ed15-40cd-b8af-99b3295e229b (9,11)ß-epoxide-16α,17α,21-trihydroxypregna-1,4-diene-3,20-dione, 21-acetate, 16,17-acetonide The consensus list is built from this one, so this row is the flow itself rather than something matched to it.

Concept associations

1
Source list Source flow Name there Compartment there Match Conversion
EF 3.1 2b44b4e1-ed15-40cd-b8af-99b3295e229b (9,11)ß-epoxide-16α,17α,21-trihydroxypregna-1,4-diene-3,20-dione, 21-acetate, 16,17-acetonide Emissions/Emissions to water/Emissions to water, unspecified (long-term) exactMatch —

Characterisation factors

4

Every implementation that says anything about this flow. Published as is what this list did with the row: where more than one implementation states a number and they agree it publishes it as agreed; where only one speaks, as sole; where they disagree it publishes nothing and asks.

Method Implementation Category Place Factor Published as
EF 3.1 European Commission — JRC Ecotoxicity, freshwater — 0 —
EF 3.1 consensus-flow-list Ecotoxicity, freshwater — 0 sole
EF 3.1 European Commission — JRC Ecotoxicity, freshwater_organics — 0 —
EF 3.1 consensus-flow-list Ecotoxicity, freshwater_organics — 0 sole

This flow in the difference report

History

The change log and the PROV-O trail (2 consensus changes)

Open the changes page

These are the heaviest sections of this page and the least often read, so the page does not pay for them until you ask.

Full record

Flow JSON 
{
  "altLabel": [
    {
      "@value": "(9β,11β,16α)-21-(Acetyloxy)-9,11-epoxy-16,17-[(1-methylethylidene)bis(oxy)]pregna-1,4-diene-3,20-dione",
      "@language": "en",
      "source": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:25092-32-4",
          "https://commonchemistry.cas.org/detail?cas_rn=25092-32-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "9β-Pregna-1,4-diene-3,20-dione, 9,11β-epoxy-16α,17,21-trihydroxy-, cyclic 16,17-acetal with acetone, acetate",
      "@language": "en",
      "source": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:25092-32-4",
          "https://commonchemistry.cas.org/detail?cas_rn=25092-32-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-9,11-epoxy-16,17-[(1-methylethylidene)bis(oxy)]-, (9β,11β,16α)-",
      "@language": "en",
      "source": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:25092-32-4",
          "https://commonchemistry.cas.org/detail?cas_rn=25092-32-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C26H32O7"
      ],
      "attested_by": {
        "C26H32O7": [
          "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:156620227"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)OCC(=O)C12C(CC3C1(CC4C5(C3CCC6=CC(=O)C=CC65C)O4)C)OC(O2)(C)C"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "QMZVJUWCRCSUBK-IMVJAPFGSA-N"
      ],
      "attested_by": {
        "QMZVJUWCRCSUBK-IMVJAPFGSA-N": [
          "enrich_references.pubchem_semantic"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:156620227"
        ],
        "prov:wasDerivedFrom": "pubchem.props.InChIKey"
      }
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "@value": [
        "CC(=O)OCC(=O)C12OC(C)(C)OC1CC1C3CCC4=CC(=O)C=CC4(C)C34OC4CC12C"
      ],
      "attested_by": {
        "CC(=O)OCC(=O)C12C(CC3C1(CC4C5(C3CCC6=CC(=O)C=CC65C)O4)C)OC(O2)(C)C": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ],
        "CC(=O)OCC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(C[C@H]4[C@@]5([C@H]3CCC6=CC(=O)C=C[C@@]65C)O4)C)OC(O2)(C)C": [
          "enrich_references.pubchem_semantic"
        ]
      },
      "rdfs:label": "SMILES",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:156620227"
          ],
          "prov:wasDerivedFrom": "pubchem.props.SMILES"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)OCC(=O)C12C(CC3C1(CC4C5(C3CCC6=CC(=O)C=CC65C)O4)C)OC(O2)(C)C"
          ]
        },
        {
          "prov:wasGeneratedBy": "semantic_typing.classify",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)OCC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(C[C@H]4[C@@]5([C@H]3CCC6=CC(=O)C=C[C@@]65C)O4)C)OC(O2)(C)C"
          ],
          "prov:wasDerivedFrom": "smiles_string.stereochemistry_removed"
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "@value": [
        "InChI=1S/C26H32O7/c1-14(27)30-13-19(29)26-20(31-22(2,3)33-26)11-18-17-7-6-15-10-16(28)8-9-23(15,4)25(17)21(32-25)12-24(18,26)5/h8-10,17-18,20-21H,6-7,11-13H2,1-5H3",
        "InChI=1S/C26H32O7/c1-14(27)30-13-19(29)26-20(31-22(2,3)33-26)11-18-17-7-6-15-10-16(28)8-9-23(15,4)25(17)21(32-25)12-24(18,26)5/h8-10,17-18,20-21H,6-7,11-13H2,1-5H3/t17-,18-,20+,21-,23-,24-,25+,26+/m0/s1"
      ],
      "attested_by": {
        "InChI=1S/C26H32O7/c1-14(27)30-13-19(29)26-20(31-22(2,3)33-26)11-18-17-7-6-15-10-16(28)8-9-23(15,4)25(17)21(32-25)12-24(18,26)5/h8-10,17-18,20-21H,6-7,11-13H2,1-5H3/t17-,18-,20+,21-,23-,24-,25+,26+/m0/s1": [
          "enrich_references.pubchem_semantic"
        ],
        "InChI=1S/C26H32O7/c1-14(27)30-13-19(29)26-20(31-22(2,3)33-26)11-18-17-7-6-15-10-16(28)8-9-23(15,4)25(17)21(32-25)12-24(18,26)5/h8-10,17-18,20-21H,6-7,11-13H2,1-5H3": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "rdfs:label": "InChI",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:156620227"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChI"
        },
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)OCC(=O)C12C(CC3C1(CC4C5(C3CCC6=CC(=O)C=CC65C)O4)C)OC(O2)(C)C"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)OCC(=O)C12C(CC3C1(CC4C5(C3CCC6=CC(=O)C=CC65C)O4)C)OC(O2)(C)C"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "@value": [
        "[2-oxidanylidene-2-[(1S,3S,5S,6S,10R,12S,13S,21S)-5,8,8,21-tetramethyl-18-oxidanylidene-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]henicosa-16,19-dien-6-yl]ethyl] ethanoate",
        "[2-oxo-2-[(1S,3S,5S,6S,10R,12S,13S,21S)-5,8,8,21-tetramethyl-18-oxo-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]henicosa-16,19-dien-6-yl]ethyl] acetate",
        "acetic acid [2-keto-2-[(1S,3S,5S,6S,10R,12S,13S,21S)-18-keto-5,8,8,21-tetramethyl-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]heneicosa-16,19-dien-6-yl]ethyl] ester",
        "acetic acid [2-oxo-2-[(1S,3S,5S,6S,10R,12S,13S,21S)-5,8,8,21-tetramethyl-18-oxo-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]heneicosa-16,19-dien-6-yl]ethyl] ester"
      ],
      "attested_by": {
        "[2-oxidanylidene-2-[(1S,3S,5S,6S,10R,12S,13S,21S)-5,8,8,21-tetramethyl-18-oxidanylidene-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]henicosa-16,19-dien-6-yl]ethyl] ethanoate": [
          "enrich_references.pubchem_semantic"
        ],
        "[2-oxo-2-[(1S,3S,5S,6S,10R,12S,13S,21S)-5,8,8,21-tetramethyl-18-oxo-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]henicosa-16,19-dien-6-yl]ethyl] acetate": [
          "enrich_references.pubchem_semantic"
        ],
        "acetic acid [2-keto-2-[(1S,3S,5S,6S,10R,12S,13S,21S)-18-keto-5,8,8,21-tetramethyl-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]heneicosa-16,19-dien-6-yl]ethyl] ester": [
          "enrich_references.pubchem_semantic"
        ],
        "acetic acid [2-oxo-2-[(1S,3S,5S,6S,10R,12S,13S,21S)-5,8,8,21-tetramethyl-18-oxo-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]heneicosa-16,19-dien-6-yl]ethyl] ester": [
          "enrich_references.pubchem_semantic"
        ]
      },
      "rdfs:label": "IUPAC name",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:156620227"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers.IUPAC Name"
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        456.535
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)OCC(=O)C12C(CC3C1(CC4C5(C3CCC6=CC(=O)C=CC65C)O4)C)OC(O2)(C)C"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)OCC(=O)C12C(CC3C1(CC4C5(C3CCC6=CC(=O)C=CC65C)O4)C)OC(O2)(C)C"
          ]
        }
      ],
      "attested_by": {
        "456.535": [
          "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": [
        456.214803
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)OCC(=O)C12C(CC3C1(CC4C5(C3CCC6=CC(=O)C=CC65C)O4)C)OC(O2)(C)C"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)OCC(=O)C12C(CC3C1(CC4C5(C3CCC6=CC(=O)C=CC65C)O4)C)OC(O2)(C)C"
          ]
        }
      ],
      "attested_by": {
        "456.214803": [
          "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/isomeric_smiles_string": {
      "rdfs:label": "isomeric smiles string",
      "@value": [
        "CC(=O)OCC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(C[C@H]4[C@@]5([C@H]3CCC6=CC(=O)C=C[C@@]65C)O4)C)OC(O2)(C)C"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:156620227"
          ],
          "prov:wasDerivedFrom": "pubchem.props.SMILES"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)OCC(=O)C12C(CC3C1(CC4C5(C3CCC6=CC(=O)C=CC65C)O4)C)OC(O2)(C)C"
          ]
        },
        {
          "prov:wasGeneratedBy": "semantic_typing.classify",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:wasDerivedFrom": "smiles_string"
        }
      ]
    }
  },
  "references": [
    {
      "@id": "https://chem.echa.europa.eu/100.109.244",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:156620227;CAS:25092-32-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[25092-32-4]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=25092-32-4",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:156620227;CAS:25092-32-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[25092-32-4]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID401112486",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:156620227;CAS:25092-32-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[25092-32-4]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/156620227",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:156620227;CAS:25092-32-4"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[25092-32-4]"
      }
    }
  ],
  "prefLabel": [
    {
      "@value": "(9,11)ß-epoxide-16α,17α,21-trihydroxypregna-1,4-diene-3,20-dione, 21-acetate, 16,17-acetonide",
      "@language": "en",
      "source": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ],
  "http://www.w3.org/2004/02/skos/core#definition": [],
  "uuid": "2b44b4e1-ed15-40cd-b8af-99b3295e229b",
  "identifier": "2b44b4e1-ed15-40cd-b8af-99b3295e229b",
  "source": "EF 3.1",
  "cas_numbers": [
    "25092-32-4"
  ],
  "ec_numbers": [
    "607-542-2"
  ],
  "context": {
    "dimension": "Environmental",
    "media": "Water",
    "water_body": "Long-term"
  },
  "synonyms": [],
  "lcia_methods": [
    {
      "method_uuid": "05316e7a-b254-4bea-9cf0-6bf33eb5c630",
      "name": "Ecotoxicity, freshwater",
      "methodology": "Environmental Footprint",
      "impact_category": "Aquatic eco-toxicity",
      "impact_indicator": "Comparative Toxic Unit for ecosystems (CTUe) ",
      "characterization_factor": 0.0
    },
    {
      "method_uuid": "fd530f00-9325-424a-92ef-aaac67922fd9",
      "name": "Ecotoxicity, freshwater_organics",
      "methodology": "Environmental Footprint",
      "impact_category": "Aquatic eco-toxicity",
      "impact_indicator": "Comparative Toxic Unit for ecosystems (CTUe) ",
      "characterization_factor": 0.0
    }
  ],
  "unit": "kg",
  "input_datasets": [
    "EF 3.1"
  ],
  "context_iri": "https://vocab.brightway.one/flow-contexts/envi-wate-lote",
  "unit_iri": "https://vocab.brightway.one/units/unit/KiloGM",
  "flow_object_id": "fo-96e2933653132935",
  "concept_associations": [
    {
      "@type": "xkos:ConceptAssociation",
      "xkos:sourceConcept": {
        "@id": "https://vocab.brightway.one/ef/3.1/flow/2b44b4e1-ed15-40cd-b8af-99b3295e229b",
        "skos:prefLabel": "(9,11)ß-epoxide-16α,17α,21-trihydroxypregna-1,4-diene-3,20-dione, 21-acetate, 16,17-acetonide",
        "context": "Emissions/Emissions to water/Emissions to water, unspecified (long-term)",
        "qudt:hasUnit": {
          "@id": "https://vocab.brightway.one/units/unit/KiloGM"
        },
        "skos:exactMatch": {
          "@id": "https://vocab.brightway.dev/elementary-flows/2b44b4e1-ed15-40cd-b8af-99b3295e229b"
        }
      },
      "xkos:targetConcept": {
        "@id": "https://vocab.brightway.dev/elementary-flows/2b44b4e1-ed15-40cd-b8af-99b3295e229b"
      },
      "provenance": {
        "prov:wasGeneratedBy": "build_concept_associations",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "https://eplca.jrc.ec.europa.eu/permalink/EF3_1/EF-v3.1.zip"
        ]
      }
    }
  ],
  "_sources": {
    "prefLabel": "bootstrap_labels",
    "name": "bootstrap_labels",
    "synonyms": "bootstrap_labels",
    "context": "default_context_mapping",
    "context_iri": "default_context_mapping",
    "unit_iri": "unit_normalization",
    "properties": "link_flows_to_their_substance",
    "skos_definition": "enrich_references",
    "references": "enrich_references",
    "altLabel": "consensus_match",
    "cas_match_labels": "consensus_match",
    "concept_associations": "carry_associations_onto_flows",
    "types": "link_flows_to_their_substance"
  },
  "cas_match_labels": {
    "25092-32-4": "exactMatch"
  },
  "_transformed": true,
  "_provided": {
    "name": "(9,11)ß-epoxide-16α,17α,21-trihydroxypregna-1,4-diene-3,20-dione, 21-acetate, 16,17-acetonide",
    "synonyms": [
      "organic",
      "pregna-1,4-diene-3,20-dione,21-(acetyloxy)-9,11-epoxy-16,17-[(1-methylethylidene)bis(oxy)]-,(9î²,11î²,16î±)-othernames9î²,11î²-epoxy-16î±,17î±-21-trihydroxypregna-1,4-diene-3,20-dione21-acetatecyclic16,17-acetonide",
      "pregna-1,4-diene-3,20-dione,21-(acetyloxy)-9,11-epoxy-16,17-[(1-methylethylidene)bis(oxy)]-,(9b,11b,16a)-(9ci)"
    ],
    "context": [
      "Emissions",
      "Emissions to water",
      "Emissions to water, unspecified (long-term)"
    ],
    "cas_numbers": [
      "25092-32-4"
    ],
    "ec_numbers": [
      "607-542-2"
    ],
    "unit": "kg"
  }
}

Keyboard

?
Show or hide this map
Esc
Close

More as the sections are built.