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Xanthone

UUID fb370130-091d-472f-bbcd-3d0e7da301bc
Flow Object IDfo-9e875c64f3ce0021
Source EF 3.1
Context Environmental → Water → Unknown
CAS Numbers 90-47-1
EC Numbers 201-997-7
prefLabel ⓘ
Language Value Provenance
en Xanthone
altLabel ⓘ
Language Value Provenance
en 9-oxoxanthene
en 9-xanthenone
en 9-xanthone
en 9H-xanthen-9-one
en Genicide
en benzophenone oxide
en dibenzo-gamma-pyrone
en diphenylene ketone oxide
en xanthenone
en 9<em>H</em>-Xanthen-9-one
en 9<em>H</em>-Xanthene, 9-oxo-
en Dibenzo-γ-pyrone
en Dibenzo[<em>b</em>,<em>e</em>]pyran-10-one
en NSC 14978
en Xanthen-9-one
Definitions
Language Value Provenance
en The parent compound of the xanthone class consisting of xanthene bearing a single oxo substituent at position 9.
References
Shared Properties
Predicate Value
Formal charge 0
InChIKey JNELGWHKGNBSMD-UHFFFAOYSA-N
InChI InChI=1S/C13H8O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H
IUPAC name 9-xanthenone, xanthen-9-one, xanthone
Molecular formula C13H8O2
Molecular mass 196.205
Monoisotopic mass 196.05243
SMILES C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3O2, O=c1c2ccccc2oc2ccccc12

Source List References

List Version Source Flow UUID Source Flow Name
EF 3.1 fb370130-091d-472f-bbcd-3d0e7da301bc xanthen-9-one

Concept Associations

Source List Source Flow Source Context Unit Match Type Conversion Provenance
EF 3.1 xanthen-9-one Emissions/Emissions to water/Emissions to water, unspecified kg exactMatch —

Consolidated Field Provenance

0 total PROV activity record(s) for this flow.

Field Change Count Latest Time Transformers Latest Comment
altLabel 2 — consensus_match group_key=xanthen-9-one||dimension=Environmental > media=Ground > geography=Unknown; cas=90-47-1; added Common Chemistry CAS names as altLabel: 9<em>H</em>-Xanthen-9-one, 9<em>H</em>-Xanthene, 9-oxo-, Dibenzo-γ-pyrone, Dibenzo[<em>b</em>,<em>e</em>]pyran-10-one, NSC 14978, Xanthen-9-one; object_uuid=fo-9e875c64f3ce0021
cas_match_labels 1 — consensus_match group_key=xanthen-9-one||dimension=Environmental > media=Ground > geography=Unknown; group_sources=['chebi', 'ec_inventory', 'pubchem']; cas_sources={'90-47-1': ['chebi', 'ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-9e875c64f3ce0021: {'90-47-1': 'exactMatch'}
prefLabel 1 — consensus_match cas=90-47-1; cc_chebi_agreed_name='Xanthone'; object_uuid=fo-9e875c64f3ce0021

Context Attributes

AttributeValue
dimensionEnvironmental
mediaWater
water_bodyUnknown

Consensus Changes

Field Old Value New Value Comment
prefLabel [{'@value': 'Xanthen-9-one', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'bootstrap_labels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['EF 3.1'], 'prov:wasDerivedFrom': 'legacy name field'}}] [{'@value': 'Xanthone', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:90-47-1'], 'prov:wasDerivedFrom': 'Common Chemistry / ChEBI primary name agreement'}}] cas=90-47-1; cc_chebi_agreed_name='Xanthone'; object_uuid=fo-9e875c64f3ce0021
altLabel [{'@value': '9-oxoxanthene', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:9-oxoxanthene', 'http://purl.obolibrary.org/obo/CHEBI_37647', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': '9-xanthenone', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:9-xanthenone', 'http://purl.obolibrary.org/obo/CHEBI_37647', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': '9-xanthone', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:9-xanthone', 'http://purl.obolibrary.org/obo/CHEBI_37647', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': '9H-xanthen-9-one', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:9H-xanthen-9-one', 'http://purl.obolibrary.org/obo/CHEBI_37647', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'Genicide', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:Genicide', 'http://purl.obolibrary.org/obo/CHEBI_37647', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'benzophenone oxide', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:benzophenone oxide', 'http://purl.obolibrary.org/obo/CHEBI_37647', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'dibenzo-gamma-pyrone', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:dibenzo-gamma-pyrone', 'http://purl.obolibrary.org/obo/CHEBI_37647', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'diphenylene ketone oxide', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:diphenylene ketone oxide', 'http://purl.obolibrary.org/obo/CHEBI_37647', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'xanthenone', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:xanthenone', 'http://purl.obolibrary.org/obo/CHEBI_37647', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}] [{'@value': '9-oxoxanthene', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:9-oxoxanthene', 'http://purl.obolibrary.org/obo/CHEBI_37647', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': '9-xanthenone', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:9-xanthenone', 'http://purl.obolibrary.org/obo/CHEBI_37647', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': '9-xanthone', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:9-xanthone', 'http://purl.obolibrary.org/obo/CHEBI_37647', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': '9H-xanthen-9-one', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:9H-xanthen-9-one', 'http://purl.obolibrary.org/obo/CHEBI_37647', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'Genicide', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:Genicide', 'http://purl.obolibrary.org/obo/CHEBI_37647', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'benzophenone oxide', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:benzophenone oxide', 'http://purl.obolibrary.org/obo/CHEBI_37647', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'dibenzo-gamma-pyrone', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:dibenzo-gamma-pyrone', 'http://purl.obolibrary.org/obo/CHEBI_37647', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'diphenylene ketone oxide', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:diphenylene ketone oxide', 'http://purl.obolibrary.org/obo/CHEBI_37647', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'xanthenone', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:xanthenone', 'http://purl.obolibrary.org/obo/CHEBI_37647', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'Xanthen-9-one', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['EF 3.1'], 'prov:wasDerivedFrom': 'original name retained as altLabel'}}] cas=90-47-1; added original name as altLabel after CC/ChEBI rename; object_uuid=fo-9e875c64f3ce0021
altLabel [{'@value': '9-oxoxanthene', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:9-oxoxanthene', 'http://purl.obolibrary.org/obo/CHEBI_37647', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': '9-xanthenone', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:9-xanthenone', 'http://purl.obolibrary.org/obo/CHEBI_37647', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': '9-xanthone', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:9-xanthone', 'http://purl.obolibrary.org/obo/CHEBI_37647', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': '9H-xanthen-9-one', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:9H-xanthen-9-one', 'http://purl.obolibrary.org/obo/CHEBI_37647', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'Genicide', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:Genicide', 'http://purl.obolibrary.org/obo/CHEBI_37647', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'benzophenone oxide', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:benzophenone oxide', 'http://purl.obolibrary.org/obo/CHEBI_37647', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'dibenzo-gamma-pyrone', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:dibenzo-gamma-pyrone', 'http://purl.obolibrary.org/obo/CHEBI_37647', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'diphenylene ketone oxide', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:diphenylene ketone oxide', 'http://purl.obolibrary.org/obo/CHEBI_37647', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'xanthenone', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:xanthenone', 'http://purl.obolibrary.org/obo/CHEBI_37647', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'Xanthen-9-one', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['EF 3.1'], 'prov:wasDerivedFrom': 'original name retained as altLabel'}}] [{'@value': '9-oxoxanthene', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:9-oxoxanthene', 'http://purl.obolibrary.org/obo/CHEBI_37647', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': '9-xanthenone', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:9-xanthenone', 'http://purl.obolibrary.org/obo/CHEBI_37647', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': '9-xanthone', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:9-xanthone', 'http://purl.obolibrary.org/obo/CHEBI_37647', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': '9H-xanthen-9-one', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:9H-xanthen-9-one', 'http://purl.obolibrary.org/obo/CHEBI_37647', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'Genicide', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:Genicide', 'http://purl.obolibrary.org/obo/CHEBI_37647', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'benzophenone oxide', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:benzophenone oxide', 'http://purl.obolibrary.org/obo/CHEBI_37647', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'dibenzo-gamma-pyrone', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:dibenzo-gamma-pyrone', 'http://purl.obolibrary.org/obo/CHEBI_37647', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'diphenylene ketone oxide', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:diphenylene ketone oxide', 'http://purl.obolibrary.org/obo/CHEBI_37647', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'xanthenone', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:xanthenone', 'http://purl.obolibrary.org/obo/CHEBI_37647', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': '9<em>H</em>-Xanthen-9-one', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:90-47-1', 'https://commonchemistry.cas.org/detail?cas_rn=90-47-1'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '9<em>H</em>-Xanthene, 9-oxo-', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:90-47-1', 'https://commonchemistry.cas.org/detail?cas_rn=90-47-1'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Dibenzo-γ-pyrone', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:90-47-1', 'https://commonchemistry.cas.org/detail?cas_rn=90-47-1'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Dibenzo[<em>b</em>,<em>e</em>]pyran-10-one', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:90-47-1', 'https://commonchemistry.cas.org/detail?cas_rn=90-47-1'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'NSC 14978', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:90-47-1', 'https://commonchemistry.cas.org/detail?cas_rn=90-47-1'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Xanthen-9-one', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:90-47-1', 'https://commonchemistry.cas.org/detail?cas_rn=90-47-1'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}] group_key=xanthen-9-one||dimension=Environmental > media=Ground > geography=Unknown; cas=90-47-1; added Common Chemistry CAS names as altLabel: 9<em>H</em>-Xanthen-9-one, 9<em>H</em>-Xanthene, 9-oxo-, Dibenzo-γ-pyrone, Dibenzo[<em>b</em>,<em>e</em>]pyran-10-one, NSC 14978, Xanthen-9-one; object_uuid=fo-9e875c64f3ce0021
cas_match_labels None {'90-47-1': 'exactMatch'} group_key=xanthen-9-one||dimension=Environmental > media=Ground > geography=Unknown; group_sources=['chebi', 'ec_inventory', 'pubchem']; cas_sources={'90-47-1': ['chebi', 'ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-9e875c64f3ce0021: {'90-47-1': 'exactMatch'}

PROV-O Consensus Activity Trail

No PROV-O consensus activities found for this flow.

Full Flow JSON

{
  "uuid": "fb370130-091d-472f-bbcd-3d0e7da301bc",
  "name": null,
  "cas_numbers": [
    "90-47-1"
  ],
  "ec_numbers": [
    "201-997-7"
  ],
  "context": {
    "dimension": "Environmental",
    "media": "Water",
    "water_body": "Unknown"
  },
  "general_comment": null,
  "synonyms": [],
  "unit": "kg",
  "lcia_methods": [
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      "name": "Ecotoxicity, freshwater",
      "methodology": "Environmental Footprint",
      "impact_category": "Aquatic eco-toxicity",
      "impact_indicator": "Comparative Toxic Unit for ecosystems (CTUe) ",
      "characterization_factor": 678900.0
    },
    {
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      "name": "Ecotoxicity, freshwater_organics",
      "methodology": "Environmental Footprint",
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      "impact_indicator": "Comparative Toxic Unit for ecosystems (CTUe) ",
      "characterization_factor": 678900.0
    }
  ],
  "source": "EF 3.1",
  "identifier": "fb370130-091d-472f-bbcd-3d0e7da301bc",
  "input_datasets": [
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      "source_metadata": {
        "input_file": "/home/cmutel/.local/share/consensus-flow-list/ef-31-flows.json",
        "input_dataset": "EF 3.1",
        "original_context": [
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          "Emissions to water",
          "Emissions to water, unspecified"
        ]
      }
    }
  ],
  "prefLabel": [
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  "_sources": {
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  "properties": {
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      "rdfs:label": "Molecular formula",
      "provenance": [
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          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
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    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "@value": [
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      "rdfs:label": "SMILES",
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    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "@value": [
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      "rdfs:label": "InChI",
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