Consensus flow list

Identity

Type
Neutral molecule
CAS
108-88-3
EC
203-625-9
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for Toluene

Alternative labels

10

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string YXFVVABEGXRONW-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3
IUPAC name chemrof:IUPAC_name Toluene
Molecular formula chemrof:molecular_formula C7H8
Molecular mass chemrof:molecular_mass 92.141
Monoisotopic mass chemrof:monoisotopic_mass 92.0626
SMILES string chemrof:smiles_string Cc1ccccc1

Known URLs

77

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=108-88-3 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=25013-04-1 enrich_references.pubchem_identifier_url
cdc.gov https://www.cdc.gov/niosh-rtecs/XS501BD0.html enrich_references.pubchem_identifier_url
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17578 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.003.297 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.250.228 enrich_references.pubchem_identifier_url
chemicalsafety.ilo.org https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=0078 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID7021360 enrich_references.pubchem_identifier_url
DrugBank https://go.drugbank.com/drugs/DB01900 enrich_references.chebi_xrefs
drugbank.ca https://www.drugbank.ca/drugs/DB11558 enrich_references.pubchem_identifier_url
drugcentral.org https://drugcentral.org/drugcard/5635 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=406333 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL9113 enrich_references.pubchem_identifier_url
gmelin gmelin:2456 enrich_references.chebi_xrefs
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/3FPU23BG52 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0034168 enrich_references.pubchem_identifier_url
hts.usitc.gov https://hts.usitc.gov/search?query=2902.30.00.00 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.044.997I enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.245.009C enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.868A enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C01455 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C01455 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=46394 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C77930 enrich_references.pubchem_identifier_url
pdb-ccd pdb-ccd:MBN enrich_references.chebi_xrefs
pharos.nih.gov https://pharos.nih.gov/ligands/M374NYX7BH24 enrich_references.pubchem_identifier_url
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL9113 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/1140 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#1294 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/11182169 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/11314682 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/11846266 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/11991009 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/12062755 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/12213539 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/12237258 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/12784113 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/12876426 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/14512097 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/14559343 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/14605898 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/15015825 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/15019953 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/15119846 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/15193425 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/15542760 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/15567510 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/15695158 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/15796064 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/16316648 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/16348226 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/16601996 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/17145141 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/17175136 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/17497535 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/17725881 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/18397809 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/18832024 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/19261054 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/19384711 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/19429395 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/19635754 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/19765629 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/19825861 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/19928203 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/19969016 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/20347282 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/20837561 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21430649 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21655021 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21731073 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21802510 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21840036 enrich_references.chebi_xrefs
reaxys reaxys:635760 enrich_references.chebi_xrefs
umbbd.compound umbbd.compound:c0114 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q15779 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Toluene enrich_references.chebi_xrefs

Elementary flows

15
Flow Context Source Unit CFs
4d9a8790-3ddd-11dd-9bb9-0050c2490048 Environmental → Air → Aircraft cruise height EF 3.1 kg 7
4d9a8790-3ddd-11dd-9bb7-0050c2490048 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 7
14f4284d-28ff-4c98-8da5-fae37a3c9634 Environmental → Air → Indoor EF 3.1 kg 6
4d9a8790-3ddd-11dd-9bb6-0050c2490048 Environmental → Air → Long-term EF 3.1 kg 1
4d9a8790-3ddd-11dd-9bb8-0050c2490048 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 7
4d9a8790-3ddd-11dd-9bb5-0050c2490048 Environmental → Air → Unknown EF 3.1 kg 7
4d9a8790-3ddd-11dd-9bb3-0050c2490048 Environmental → Ground → Agricultural EF 3.1 kg 6
08a91e70-3ddc-11dd-998b-0050c2490048 Environmental → Ground → Non-agricultural EF 3.1 kg 6
4d9a8790-3ddd-11dd-9bb4-0050c2490048 Environmental → Ground → Unknown EF 3.1 kg 6
08a91e70-3ddc-11dd-9989-0050c2490048 Environmental → Water → Long-term EF 3.1 kg 0
08a91e70-3ddc-11dd-99a6-0050c2490048 Environmental → Water → Ocean EF 3.1 kg 6
8d1ad1d31ab452c66e979534c58c4da5d462d158 Environmental → Water → River bafu algorithm addition kg 0
08a91e70-3ddc-11dd-9988-0050c2490048 Environmental → Water → Surface water EF 3.1 kg 6
1229ee9b2ccb3a66410e6dd54f4f0590b17a8bac Environmental → Water → Unconfined aquifer ecoinvent algorithm addition kg 0
08a91e70-3ddc-11dd-998a-0050c2490048 Environmental → Water → Unknown EF 3.1 kg 6

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-a119bdfd8ac7db45",
  "prefLabel": [
    {
      "@value": "Toluene",
      "@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-Methylbenzene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=108-88-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Antisal 1a",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:108-88-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=108-88-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzene, methyl-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:108-88-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=108-88-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "MeSH ID: D014050",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=108-88-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Methacide",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:108-88-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=108-88-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "methylbenzene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "http://purl.obolibrary.org/obo/CHEBI_17578"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Methylbenzol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:108-88-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=108-88-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "phenylmethane",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "http://purl.obolibrary.org/obo/CHEBI_17578"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Toluen",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Toluol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    }
  ],
  "properties": {
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      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C7H8"
      ],
      "attested_by": {
        "C7H8": [
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          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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          "prov:hadPrimarySource": [
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          ],
          "prov:wasDerivedFrom": "chebi.basic_property_values.generalized_empirical_formula"
        },
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Cc1ccccc1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "Cc1ccccc1"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Toluene"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Cc1ccccc1"
          ]
        }
      ],
      "attested_by": {
        "Cc1ccccc1": [
          "opsin_iupac",
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        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
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          "prov:hadPrimarySource": [
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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Cc1ccccc1"
          ]
        }
      ],
      "attested_by": {
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        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "YXFVVABEGXRONW-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "YXFVVABEGXRONW-UHFFFAOYSA-N": [
          "enrich_references.chebi_semantic",
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.chebi_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ],
          "prov:wasDerivedFrom": "chebi.basic_property_values.inchi_key_string"
        },
        {
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          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Cc1ccccc1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "@value": [
        92.141
      ],
      "attested_by": {
        "92.141": [
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          "rdkit_post_consensus"
        ]
      },
      "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:hadPrimarySource": [
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          ],
          "prov:wasDerivedFrom": "chebi.basic_property_values.mass"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Cc1ccccc1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
      "@id": "https://w3id.org/chemrof/monoisotopic_mass",
      "@value": [
        92.0626
      ],
      "attested_by": {
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        ]
      },
      "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_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Cc1ccccc1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/elemental_charge": {
      "@id": "https://w3id.org/chemrof/elemental_charge",
      "@value": [
        0
      ],
      "attested_by": {
        "0": [
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        ]
      },
      "rdfs:label": "Elemental charge",
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/NUM",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.chebi_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "http://purl.obolibrary.org/obo/CHEBI_17578"
        ],
        "prov:wasDerivedFrom": "chebi.basic_property_values.charge"
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "Toluene"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "Toluene"
        ]
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