Benzonitrile, 3,5-dimethyl-4-hydroxy-

← Back to consensus flows

Benzonitrile, 3,5-dimethyl-4-hydroxy-

UUID 0729bf99-3f94-45fa-b82e-d1f87bde5ec6

Flow Object ID fo-7262ee260ba25938

Source EF 3.1

Context Environmental → Ground → Unknown

CAS Numbers 4198-90-7

EC Numbers 452-810-2

prefLabel

Language	Value	Provenance
`en`	`Benzonitrile, 3,5-dimethyl-4-hydroxy-`

altLabel ⓘ

Language	Value	Provenance
`en`	`2,6-Dimethyl-4-cyanophenol`
`en`	`3,5-Dimethyl-4-hydroxybenzonitrile`
`en`	`4-Cyano-2,6-dimethylphenol`
`en`	`4-Hydroxy-3,5-dimethylbenzonitrile`
`en`	`Benzonitrile, 4-hydroxy-3,5-dimethyl-`

References

Shared Properties

Predicate	Value
InChIKey	`WFYGXOWFEIOHCZ-UHFFFAOYSA-N, YMYRIGNUXGMIRL-UHFFFAOYSA-N`
InChI	`InChI=1S/C21H20/c1-13-5-6-14-7-8-15-11-17(21(2,3)4)12-16-9-10-18(13)20(14)19(15)16/h5-12H,1-4H3, InChI=1S/C9H9NO/c1-6-3-8(5-10)4-7(2)9(6)11/h3-4,11H,1-2H3`
IUPAC name	`3,5-dimethyl-4-oxidanyl-benzenecarbonitrile, 4-hydroxy-3,5-dimethyl-benzonitrile, 4-hydroxy-3,5-dimethylbenzonitrile, 7-tert-butyl-1-methyl-pyrene, 7-tert-butyl-1-methylpyrene`
Molecular formula	`C21H20, C9H9NO`
SMILES	`CC1=C2C=CC3=C4C2=C(C=C1)C=CC4=CC(=C3)C(C)(C)C, CC1=CC(=CC(=C1O)C)C#N`

Source List References

List	Version	Source Flow UUID	Source Flow Name
EF	3.1	`0729bf99-3f94-45fa-b82e-d1f87bde5ec6`	benzonitrile, 3,5-dimethyl-4-hydroxy-

Concept Associations

Source List	Source Flow	Source Context	Unit	Match Type	Conversion	Provenance
EF 3.1	benzonitrile, 3,5-dimethyl-4-hydroxy-	Emissions/Emissions to soil/Emissions to non-agricultural soil	kg	`exactMatch`	—

Consolidated Field Provenance

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

Field	Change Count	Latest Time	Transformers	Latest Comment
`altLabel`	1	`—`	consensus_match	group_key=benzonitrile,3,5-dimethyl-4-hydroxy-\|\|dimension=Environmental > media=Ground > geography=Unknown; cas=4198-90-7; added Common Chemistry CAS names as altLabel: 2,6-Dimethyl-4-cyanophenol, 3,5-Dimethyl-4-hydroxybenzonitrile, 4-Cyano-2,6-dimethylphenol, 4-Hydroxy-3,5-dimethylbenzonitrile, Benzonitrile, 4-hydroxy-3,5-dimethyl-; object_uuid=fo-7262ee260ba25938
`cas_match_labels`	1	`—`	consensus_match	group_key=benzonitrile,3,5-dimethyl-4-hydroxy-\|\|dimension=Environmental > media=Ground > geography=Unknown; group_sources=['pubchem']; cas_sources={'4198-90-7': ['pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-7262ee260ba25938: {'4198-90-7': 'exactMatch'}

Context Attributes

Attribute	Value
dimension	Environmental
media	Ground
geography	Unknown

Consensus Changes

Field	Old Value	New Value	Comment
`altLabel`	`None`	[{'@value': '2,6-Dimethyl-4-cyanophenol', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:4198-90-7', 'https://commonchemistry.cas.org/detail?cas_rn=4198-90-7'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '3,5-Dimethyl-4-hydroxybenzonitrile', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:4198-90-7', 'https://commonchemistry.cas.org/detail?cas_rn=4198-90-7'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '4-Cyano-2,6-dimethylphenol', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:4198-90-7', 'https://commonchemistry.cas.org/detail?cas_rn=4198-90-7'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '4-Hydroxy-3,5-dimethylbenzonitrile', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:4198-90-7', 'https://commonchemistry.cas.org/detail?cas_rn=4198-90-7'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Benzonitrile, 4-hydroxy-3,5-dimethyl-', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:4198-90-7', 'https://commonchemistry.cas.org/detail?cas_rn=4198-90-7'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}]	group_key=benzonitrile,3,5-dimethyl-4-hydroxy-\|\|dimension=Environmental > media=Ground > geography=Unknown; cas=4198-90-7; added Common Chemistry CAS names as altLabel: 2,6-Dimethyl-4-cyanophenol, 3,5-Dimethyl-4-hydroxybenzonitrile, 4-Cyano-2,6-dimethylphenol, 4-Hydroxy-3,5-dimethylbenzonitrile, Benzonitrile, 4-hydroxy-3,5-dimethyl-; object_uuid=fo-7262ee260ba25938
`cas_match_labels`	`None`	`{'4198-90-7': 'exactMatch'}`	group_key=benzonitrile,3,5-dimethyl-4-hydroxy-\|\|dimension=Environmental > media=Ground > geography=Unknown; group_sources=['pubchem']; cas_sources={'4198-90-7': ['pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-7262ee260ba25938: {'4198-90-7': 'exactMatch'}

PROV-O Consensus Activity Trail

No PROV-O consensus activities found for this flow.

Full Flow JSON

{
  "uuid": "0729bf99-3f94-45fa-b82e-d1f87bde5ec6",
  "name": null,
  "cas_numbers": [
    "4198-90-7"
  ],
  "ec_numbers": [
    "452-810-2"
  ],
  "context": {
    "dimension": "Environmental",
    "media": "Ground",
    "geography": "Unknown"
  },
  "general_comment": null,
  "synonyms": [],
  "unit": "kg",
  "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": 4347.8
    },
    {
      "method_uuid": "7cfdcfcf-b222-4b26-888a-a55f9fbf7ac8",
      "name": "Human toxicity, non-cancer",
      "methodology": "Environmental Footprint",
      "impact_category": "Non-cancer human health effects",
      "impact_indicator": "Comparative Toxic Unit for human (CTUh)",
      "characterization_factor": 2.7276e-6
    },
    {
      "method_uuid": "8c3141e9-1f15-43b5-bff2-182e49893a46",
      "name": "Human toxicity, non-cancer_organics",
      "methodology": "Environmental Footprint",
      "impact_category": "Non-cancer human health effects",
      "impact_indicator": "Comparative Toxic Unit for human (CTUh)",
      "characterization_factor": 2.7276e-6
    },
    {
      "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": 4347.8
    }
  ],
  "source": "EF 3.1",
  "identifier": "0729bf99-3f94-45fa-b82e-d1f87bde5ec6",
  "input_datasets": [
    "EF 3.1"
  ],
  "source_refs": [
    {
      "list_name": "EF",
      "list_version": "3.1",
      "source_flow_uuid": "0729bf99-3f94-45fa-b82e-d1f87bde5ec6",
      "source_flow_name": "benzonitrile, 3,5-dimethyl-4-hydroxy-",
      "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 soil",
          "Emissions to non-agricultural soil"
        ]
      }
    }
  ],
  "prefLabel": [
    {
      "@value": "Benzonitrile, 3,5-dimethyl-4-hydroxy-",
      "@language": "en",
      "source": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "_sources": {
    "prefLabel": "normalize_name_case",
    "name": "bootstrap_labels",
    "synonyms": "bootstrap_labels",
    "context": "default_context_mapping",
    "context_iri": "default_context_mapping",
    "unit_iri": "unit_normalization",
    "properties": "enrich_references",
    "skos:definition": "enrich_references",
    "references": "enrich_references",
    "altLabel": "consensus_match",
    "cas_match_labels": "consensus_match"
  },
  "context_iri": "https://vocab.brightway.one/flow-contexts/envi-grou-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": [
        "C21H20",
        "C9H9NO"
      ],
      "rdfs:label": "Molecular formula",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:20176",
          "CID:3086683"
        ],
        "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
      }
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "WFYGXOWFEIOHCZ-UHFFFAOYSA-N",
        "YMYRIGNUXGMIRL-UHFFFAOYSA-N"
      ],
      "rdfs:label": "InChIKey",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:20176",
          "CID:3086683"
        ],
        "prov:wasDerivedFrom": "pubchem.props.InChIKey"
      }
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "@value": [
        "CC1=C2C=CC3=C4C2=C(C=C1)C=CC4=CC(=C3)C(C)(C)C",
        "CC1=CC(=CC(=C1O)C)C#N"
      ],
      "rdfs:label": "SMILES",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:20176",
          "CID:3086683"
        ],
        "prov:wasDerivedFrom": "pubchem.props.SMILES"
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "@value": [
        "InChI=1S/C21H20/c1-13-5-6-14-7-8-15-11-17(21(2,3)4)12-16-9-10-18(13)20(14)19(15)16/h5-12H,1-4H3",
        "InChI=1S/C9H9NO/c1-6-3-8(5-10)4-7(2)9(6)11/h3-4,11H,1-2H3"
      ],
      "rdfs:label": "InChI",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:20176",
          "CID:3086683"
        ],
        "prov:wasDerivedFrom": "pubchem.props.InChI"
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "@value": [
        "3,5-dimethyl-4-oxidanyl-benzenecarbonitrile",
        "4-hydroxy-3,5-dimethyl-benzonitrile",
        "4-hydroxy-3,5-dimethylbenzonitrile",
        "7-tert-butyl-1-methyl-pyrene",
        "7-tert-butyl-1-methylpyrene"
      ],
      "rdfs:label": "IUPAC name",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:20176",
          "CID:3086683"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers.IUPAC Name"
      }
    }
  },
  "skos:definition": [],
  "references": [
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J87.866I",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:20176;CAS:4198-90-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[4198-90-7]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.131.220",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:20176;CAS:4198-90-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[4198-90-7]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=4198-90-7",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:20176;CAS:4198-90-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[4198-90-7]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID00194791",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:20176;CAS:4198-90-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[4198-90-7]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID40165889",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:3086683;CAS:4198-90-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[4198-90-7]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/FP7F5WF7R4",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:20176;CAS:4198-90-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[4198-90-7]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/20176",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:20176;CAS:4198-90-7"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[4198-90-7]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/3086683",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:3086683;CAS:4198-90-7"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[4198-90-7]"
      }
    },
    {
      "@id": "https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:194833",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:20176;CAS:4198-90-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[4198-90-7]"
      }
    },
    {
      "@id": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL4207620",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:20176;CAS:4198-90-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[4198-90-7]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q72470583",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:20176;CAS:4198-90-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[4198-90-7]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q83035127",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:3086683;CAS:4198-90-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[4198-90-7]"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "2,6-Dimethyl-4-cyanophenol",
      "@language": "en",
      "source": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:4198-90-7",
          "https://commonchemistry.cas.org/detail?cas_rn=4198-90-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3,5-Dimethyl-4-hydroxybenzonitrile",
      "@language": "en",
      "source": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:4198-90-7",
          "https://commonchemistry.cas.org/detail?cas_rn=4198-90-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "4-Cyano-2,6-dimethylphenol",
      "@language": "en",
      "source": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:4198-90-7",
          "https://commonchemistry.cas.org/detail?cas_rn=4198-90-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "4-Hydroxy-3,5-dimethylbenzonitrile",
      "@language": "en",
      "source": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:4198-90-7",
          "https://commonchemistry.cas.org/detail?cas_rn=4198-90-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzonitrile, 4-hydroxy-3,5-dimethyl-",
      "@language": "en",
      "source": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:4198-90-7",
          "https://commonchemistry.cas.org/detail?cas_rn=4198-90-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "cas_match_labels": {
    "4198-90-7": "exactMatch"
  },
  "concept_associations": [
    {
      "@type": "xkos:ConceptAssociation",
      "xkos:sourceConcept": {
        "@id": "https://vocab.brightway.one/ef/3.1/flow/0729bf99-3f94-45fa-b82e-d1f87bde5ec6",
        "skos:prefLabel": "benzonitrile, 3,5-dimethyl-4-hydroxy-",
        "context": "Emissions/Emissions to soil/Emissions to non-agricultural soil",
        "qudt:unit": "kg"
      },
      "xkos:targetConcept": {
        "@id": "https://vocab.brightway.dev/elementary-flows/0729bf99-3f94-45fa-b82e-d1f87bde5ec6"
      },
      "xkos:mapType": {
        "@id": "http://www.w3.org/2004/02/skos/core#exactMatch"
      },
      "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"
        ]
      }
    }
  ],
  "flow_object_id": "fo-7262ee260ba25938"
}