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Phenyl isocyanate

2D structure
UUID 1669b24e-32db-4a55-b0f8-7681d4e3f3e2
Deprecated yes
Replaced By 36ac06d2-cb71-4157-82fe-a6b940c00f64
Flow Object IDfo-a6c63fd86479ac04
Source EF 3.1
Context Environmental → Water → Unknown
CAS Numbers 103-71-9
EC Numbers 203-137-6
prefLabel ⓘ
Language Value Provenance
en Phenyl isocyanate
altLabel ⓘ
Language Value Provenance
en Carbanil
en Isocyanic acid, phenyl ester
en PI
en PIC
en PhNCO
en Phenyl carbonimide
en Phenylcarbimide
en Benzene, isocyanato-
en Isocyanatobenzene
en Mondur P
en NSC 74454
Definitions
Language Value Provenance
en An isocyanate composed of a benzene ring bearing a single isocyanato substituent.
References
Shared Properties
Predicate Value
Formal charge 0
InChIKey DGTNSSLYPYDJGL-UHFFFAOYSA-N
InChI InChI=1S/C7H5NO/c9-6-8-7-4-2-1-3-5-7/h1-5H
IUPAC name isocyanatobenzene
Molecular formula C7H5NO
Molecular mass 119.123
Monoisotopic mass 119.03711, 119.037114
SMILES C1=CC=C(C=C1)N=C=O, O=C=Nc1ccccc1

Source List References

List Version Source Flow UUID Source Flow Name
EF 3.1 1669b24e-32db-4a55-b0f8-7681d4e3f3e2 isocyanatobenzene

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=isocyanatobenzene||dimension=Environmental > media=Air > strata=Ground level > population_density=Rural (<1000 people/square mile); cas=103-71-9; added Common Chemistry CAS names as altLabel: Benzene, isocyanato-, Isocyanatobenzene, Mondur P, NSC 74454; object_uuid=fo-a6c63fd86479ac04
cas_match_labels 1 — consensus_match group_key=isocyanatobenzene||dimension=Environmental > media=Air > strata=Ground level > population_density=Rural (<1000 people/square mile); group_sources=['chebi', 'ec_inventory', 'pubchem']; cas_sources={'103-71-9': ['chebi', 'ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-a6c63fd86479ac04: {'103-71-9': 'exactMatch'}
prefLabel 1 — consensus_match cas=103-71-9; cc_chebi_agreed_name='Phenyl isocyanate'; object_uuid=fo-a6c63fd86479ac04

Context Attributes

AttributeValue
dimensionEnvironmental
mediaWater
water_bodyUnknown

Consensus Changes

Field Old Value New Value Comment
prefLabel [{'@value': 'Isocyanatobenzene', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'bootstrap_labels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['EF 3.1'], 'prov:wasDerivedFrom': 'legacy name field'}}] [{'@value': 'Phenyl isocyanate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:103-71-9'], 'prov:wasDerivedFrom': 'Common Chemistry / ChEBI primary name agreement'}}] cas=103-71-9; cc_chebi_agreed_name='Phenyl isocyanate'; object_uuid=fo-a6c63fd86479ac04
altLabel [{'@value': 'Carbanil', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:Carbanil', 'http://purl.obolibrary.org/obo/CHEBI_53806', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'Isocyanic acid, phenyl ester', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:Isocyanic acid, phenyl ester', 'http://purl.obolibrary.org/obo/CHEBI_53806', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'PI', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:PI', 'http://purl.obolibrary.org/obo/CHEBI_53806', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'PIC', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:PIC', 'http://purl.obolibrary.org/obo/CHEBI_53806', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'PhNCO', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:PhNCO', 'http://purl.obolibrary.org/obo/CHEBI_53806', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'Phenyl carbonimide', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:Phenyl carbonimide', 'http://purl.obolibrary.org/obo/CHEBI_53806', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'Phenyl isocyanate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:Phenyl isocyanate', 'http://purl.obolibrary.org/obo/CHEBI_53806', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'Phenylcarbimide', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:Phenylcarbimide', 'http://purl.obolibrary.org/obo/CHEBI_53806', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}] [{'@value': 'Carbanil', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:Carbanil', 'http://purl.obolibrary.org/obo/CHEBI_53806', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'Isocyanic acid, phenyl ester', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:Isocyanic acid, phenyl ester', 'http://purl.obolibrary.org/obo/CHEBI_53806', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'PI', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:PI', 'http://purl.obolibrary.org/obo/CHEBI_53806', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'PIC', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:PIC', 'http://purl.obolibrary.org/obo/CHEBI_53806', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'PhNCO', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:PhNCO', 'http://purl.obolibrary.org/obo/CHEBI_53806', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'Phenyl carbonimide', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:Phenyl carbonimide', 'http://purl.obolibrary.org/obo/CHEBI_53806', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'Phenylcarbimide', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:Phenylcarbimide', 'http://purl.obolibrary.org/obo/CHEBI_53806', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'Isocyanatobenzene', '@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=103-71-9; added original name as altLabel after CC/ChEBI rename; object_uuid=fo-a6c63fd86479ac04
altLabel [{'@value': 'Carbanil', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:Carbanil', 'http://purl.obolibrary.org/obo/CHEBI_53806', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'Isocyanic acid, phenyl ester', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:Isocyanic acid, phenyl ester', 'http://purl.obolibrary.org/obo/CHEBI_53806', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'PI', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:PI', 'http://purl.obolibrary.org/obo/CHEBI_53806', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'PIC', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:PIC', 'http://purl.obolibrary.org/obo/CHEBI_53806', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'PhNCO', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:PhNCO', 'http://purl.obolibrary.org/obo/CHEBI_53806', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'Phenyl carbonimide', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:Phenyl carbonimide', 'http://purl.obolibrary.org/obo/CHEBI_53806', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'Phenylcarbimide', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:Phenylcarbimide', 'http://purl.obolibrary.org/obo/CHEBI_53806', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'Isocyanatobenzene', '@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': 'Carbanil', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:Carbanil', 'http://purl.obolibrary.org/obo/CHEBI_53806', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'Isocyanic acid, phenyl ester', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:Isocyanic acid, phenyl ester', 'http://purl.obolibrary.org/obo/CHEBI_53806', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'PI', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:PI', 'http://purl.obolibrary.org/obo/CHEBI_53806', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'PIC', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:PIC', 'http://purl.obolibrary.org/obo/CHEBI_53806', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'PhNCO', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:PhNCO', 'http://purl.obolibrary.org/obo/CHEBI_53806', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'Phenyl carbonimide', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:Phenyl carbonimide', 'http://purl.obolibrary.org/obo/CHEBI_53806', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'Phenylcarbimide', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:Phenylcarbimide', 'http://purl.obolibrary.org/obo/CHEBI_53806', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'Benzene, isocyanato-', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:103-71-9', 'https://commonchemistry.cas.org/detail?cas_rn=103-71-9'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Isocyanatobenzene', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:103-71-9', 'https://commonchemistry.cas.org/detail?cas_rn=103-71-9'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Mondur P', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:103-71-9', 'https://commonchemistry.cas.org/detail?cas_rn=103-71-9'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'NSC 74454', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:103-71-9', 'https://commonchemistry.cas.org/detail?cas_rn=103-71-9'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}] group_key=isocyanatobenzene||dimension=Environmental > media=Air > strata=Ground level > population_density=Rural (<1000 people/square mile); cas=103-71-9; added Common Chemistry CAS names as altLabel: Benzene, isocyanato-, Isocyanatobenzene, Mondur P, NSC 74454; object_uuid=fo-a6c63fd86479ac04
cas_match_labels None {'103-71-9': 'exactMatch'} group_key=isocyanatobenzene||dimension=Environmental > media=Air > strata=Ground level > population_density=Rural (<1000 people/square mile); group_sources=['chebi', 'ec_inventory', 'pubchem']; cas_sources={'103-71-9': ['chebi', 'ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-a6c63fd86479ac04: {'103-71-9': 'exactMatch'}

PROV-O Consensus Activity Trail

No PROV-O consensus activities found for this flow.

Full Flow JSON

{
  "uuid": "1669b24e-32db-4a55-b0f8-7681d4e3f3e2",
  "name": null,
  "cas_numbers": [
    "103-71-9"
  ],
  "ec_numbers": [
    "203-137-6"
  ],
  "context": {
    "dimension": "Environmental",
    "media": "Water",
    "water_body": "Unknown"
  },
  "general_comment": null,
  "synonyms": [],
  "unit": "kg",
  "lcia_methods": [],
  "source": "EF 3.1",
  "identifier": "1669b24e-32db-4a55-b0f8-7681d4e3f3e2",
  "input_datasets": [
    "EF 3.1"
  ],
  "source_refs": [
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      "list_name": "EF",
      "list_version": "3.1",
      "source_flow_uuid": "1669b24e-32db-4a55-b0f8-7681d4e3f3e2",
      "source_flow_name": "isocyanatobenzene",
      "source_metadata": {
        "input_file": "/home/cmutel/.local/share/consensus-flow-list/ef-31-flows.json",
        "input_dataset": "EF 3.1",
        "original_context": [
          "Emissions",
          "Emissions to water",
          "Emissions to water, unspecified (long-term)"
        ]
      }
    }
  ],
  "prefLabel": [
    {
      "@value": "Phenyl isocyanate",
      "@language": "en",
      "source": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "Common Chemistry / ChEBI primary name agreement"
      }
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  ],
  "_sources": {
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    "name": "bootstrap_labels",
    "synonyms": "bootstrap_labels",
    "context": "default_context_mapping",
    "context_iri": "default_context_mapping",
    "unit_iri": "unit_normalization",
    "properties": "rdkit_post_consensus",
    "skos:definition": "enrich_references",
    "references": "enrich_references",
    "altLabel": "consensus_match",
    "cas_match_labels": "consensus_match"
  },
  "context_iri": "https://vocab.brightway.one/flow-contexts/envi-wate-unkn",
  "unit_iri": "https://vocab.brightway.one/units/unit/KiloGM",
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C7H5NO"
      ],
      "rdfs:label": "Molecular formula",
      "provenance": [
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        {
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    },
    "https://w3id.org/chemrof/smiles_string": {
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      ],
      "rdfs:label": "SMILES",
      "provenance": [
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          "prov:wasDerivedFrom": "pubchem.props.SMILES"
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        {
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    },
    "https://w3id.org/chemrof/inchi2d_string": {
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      "@value": [
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      "rdfs:label": "InChI",
      "provenance": [
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          "prov:wasDerivedFrom": "chebi.basic_property_values.inchi_string"
        },
        {
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          "prov:hadPrimarySource": [
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          "prov:wasDerivedFrom": "pubchem.props.InChI"
        },
        {
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        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
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      "rdfs:label": "InChIKey",
      "provenance": [
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          "prov:wasDerivedFrom": "chebi.basic_property_values.inchi_key_string"
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        },
        {
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          "prov:hadPrimarySource": [
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        }
      ]
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "@value": [
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      ],
      "rdfs:label": "Molecular mass",
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL",
      "provenance": [
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          "prov:wasDerivedFrom": "chebi.basic_property_values.mass"
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        {
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        }
      ]
    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
      "@id": "https://w3id.org/chemrof/monoisotopic_mass",
      "@value": [
        "119.03711",
        "119.037114"
      ],
      "rdfs:label": "Monoisotopic mass",
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL",
      "provenance": [
        {
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          "prov:wasDerivedFrom": "chebi.basic_property_values.monoisotopic_mass"
        },
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ]
        },
        {
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          "prov:hadPrimarySource": [
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        }
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