Consensus flow list

Identity

Type
Neutral molecule
CAS
114772-53-1
EC
422-310-9
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 4'-methylbiphenyl-2-carbonitrile

Alternative labels

11

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string ZGQVZLSNEBEHFN-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C14H11N/c1-11-6-8-12(9-7-11)14-5-3-2-4-13(14)10-15/h2-9H,1H3
IUPAC name chemrof:IUPAC_name 4'-methylbiphenyl-2-carbonitrile
Molecular formula chemrof:molecular_formula C14H11N
Molecular mass chemrof:molecular_mass 193.249
Monoisotopic mass chemrof:monoisotopic_mass 193.089149
SMILES string chemrof:smiles_string Cc1ccc(-c2ccccc2C#N)cc1

Known URLs

9

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=114772-53-1 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.102.088 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.120.035 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID0057623 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3187557 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/O417TI15TA enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J305.971E enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/145512 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27285301 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
57d33ccb-1dbf-44b0-bd52-9abb9478bfc5 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
b33cebc4-a5a4-4a2d-abda-4f593127a8d6 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
caf57950-0733-4173-a867-937369ed5580 Environmental → Air → Indoor EF 3.1 kg 2
80dc60ba-59ca-4757-85e6-b461561a7253 Environmental → Air → Long-term EF 3.1 kg 0
f53102f9-ff09-44ec-989a-f2b32308f4bf Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
5431c594-0c2d-43b6-9c9d-db74bd2cafa9 Environmental → Air → Unknown EF 3.1 kg 2
1aa8e4cd-dbd5-4eb0-b8a2-71d0c2477bcf Environmental → Ground → Agricultural EF 3.1 kg 2
73cdc524-8e0d-47fb-b8e9-00c35d948519 Environmental → Ground → Non-agricultural EF 3.1 kg 2
a04d53e5-c260-4009-9e89-b13da23026a8 Environmental → Ground → Unknown EF 3.1 kg 2
13525554-0cb1-4aa6-be2d-785b74173a26 Environmental → Water → Long-term EF 3.1 kg 0
98e7c0db-3593-4a6b-844b-17a2e1263511 Environmental → Water → Ocean EF 3.1 kg 2
2d0357e4-ff50-416d-a8d3-a28bfa25666a Environmental → Water → Surface water EF 3.1 kg 2
67cfc3c8-38d0-46fc-a985-4c88b118102e Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-d9f77cde995462a5",
  "prefLabel": [
    {
      "@value": "4'-methylbiphenyl-2-carbonitrile",
      "@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": "2-(4-Methylphenyl)benzonitrile",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:114772-53-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=114772-53-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-(p-Tolyl)benzonitrile",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:114772-53-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=114772-53-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-Cyano-4′-methyl-1,1′-biphenyl",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:114772-53-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=114772-53-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-Cyano-4′-methylbiphenyl",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:114772-53-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=114772-53-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2′-Cyano-4-methylbiphenyl",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:114772-53-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=114772-53-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "4-Methyl-2′-cyanobiphenyl",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:114772-53-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=114772-53-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "4′-Methyl-1,1′-biphenyl-2-ylcarbonitrile",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:114772-53-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=114772-53-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "4′-Methyl-2-cyanobiphenyl",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:114772-53-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=114772-53-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "4′-Methyl[1,1′-biphenyl]-2-carbonitrile",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:114772-53-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=114772-53-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "4′-Methylbiphenyl-2-carbonitrile",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:114772-53-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=114772-53-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "[1,1′-Biphenyl]-2-carbonitrile, 4′-methyl-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:114772-53-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=114772-53-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C14H11N"
      ],
      "attested_by": {
        "C14H11N": [
          "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:145512"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Cc1ccc(-c2ccccc2C#N)cc1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "ZGQVZLSNEBEHFN-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "ZGQVZLSNEBEHFN-UHFFFAOYSA-N": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:145512"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Cc1ccc(-c2ccccc2C#N)cc1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "Cc1ccc(-c2ccccc2C#N)cc1"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "4'-methylbiphenyl-2-carbonitrile"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Cc1ccc(-c2ccccc2C#N)cc1"
          ]
        }
      ],
      "attested_by": {
        "Cc1ccc(-c2ccccc2C#N)cc1": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C14H11N/c1-11-6-8-12(9-7-11)14-5-3-2-4-13(14)10-15/h2-9H,1H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "4'-methylbiphenyl-2-carbonitrile"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Cc1ccc(-c2ccccc2C#N)cc1"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C14H11N/c1-11-6-8-12(9-7-11)14-5-3-2-4-13(14)10-15/h2-9H,1H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "4'-methylbiphenyl-2-carbonitrile"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "4'-methylbiphenyl-2-carbonitrile"
        ]
      },
      "attested_by": {
        "4'-methylbiphenyl-2-carbonitrile": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        193.249
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC1=CC=C(C=C1)C2=CC=CC=C2C#N"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Cc1ccc(-c2ccccc2C#N)cc1"
          ]
        }
      ],
      "attested_by": {
        "193.249": [
          "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": [
        193.089149
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC1=CC=C(C=C1)C2=CC=CC=C2C#N"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Cc1ccc(-c2ccccc2C#N)cc1"
          ]
        }
      ],
      "attested_by": {
        "193.089149": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J305.971E",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:145512;CAS:114772-53-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[114772-53-1]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.102.088",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:145512;CAS:114772-53-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[114772-53-1]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.120.035",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:145512;CAS:114772-53-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[114772-53-1]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=114772-53-1",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:145512;CAS:114772-53-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[114772-53-1]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID0057623",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:145512;CAS:114772-53-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[114772-53-1]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/O417TI15TA",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:145512;CAS:114772-53-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[114772-53-1]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/145512",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:145512;CAS:114772-53-1"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[114772-53-1]"
      }
    },
    {
      "@id": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3187557",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:145512;CAS:114772-53-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[114772-53-1]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q27285301",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:145512;CAS:114772-53-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[114772-53-1]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "13525554-0cb1-4aa6-be2d-785b74173a26",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/NeutralMolecule"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "114772-53-1"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=114772-53-1"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=114772-53-1"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "422-310-9"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=422-310-9"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "ec_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

Keyboard

?
Show or hide this map
Esc
Close

More as the sections are built.