Brightway Flows 1.0
GitHub

5-chloro-4-(4-methylphenyl)-1h-imidazole-2-carbonitrile

fo-ccd6fdde9b7af1cc

Identity

Type
Neutral molecule
CAS
120118-14-1
EC
601-672-3
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 5-chloro-4-(4-methylphenyl)-1h-imidazole-2-carbonitrile

Alternative labels

4

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string AHLIZUWPYRQFHY-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C11H8ClN3/c1-7-2-4-8(5-3-7)10-11(12)15-9(6-13)14-10/h2-5H,1H3,(H,14,15)
IUPAC name chemrof:IUPAC_name 5-chloro-4-(4-methylphenyl)-1h-imidazole-2-carbonitrile
Molecular formula chemrof:molecular_formula C11H8ClN3
Molecular mass chemrof:molecular_mass 217.659
Monoisotopic mass chemrof:monoisotopic_mass 217.040675
SMILES string chemrof:smiles_string Cc1ccc(-c2nc(C#N)[nH]c2Cl)cc1

Known URLs

7

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=120118-14-1 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.122.032 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID70869646 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/M8BF21M04D enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J3.595.694H enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/10910992 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q27283625 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
0e5190be-7032-45a0-88ed-ea7400de53a4 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
913f133c-0e96-4fb7-baa5-78850f01e9e0 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
af2616fd-7ce5-4d5b-86e0-a611567c3eec Environmental → Air → Indoor EF 3.1 kg 2
a97b1689-5141-4d0e-a42b-0d670916dc80 Environmental → Air → Long-term EF 3.1 kg 0
166e3111-de1a-4d72-852d-a895ff4239ee Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
40fc84ae-256a-471d-9124-81133ce815b1 Environmental → Air → Unknown EF 3.1 kg 2
bfe48fb9-c859-4097-bdb3-ebb039863902 Environmental → Ground → Agricultural EF 3.1 kg 2
8a8b27e7-de23-4252-966e-6e2a128c15c3 Environmental → Ground → Non-agricultural EF 3.1 kg 2
60a9b3ca-8f5f-4b60-8c01-d821e5b71670 Environmental → Ground → Unknown EF 3.1 kg 2
5b802474-9c92-41ad-833f-7b98a49a2952 Environmental → Water → Long-term EF 3.1 kg 0
84334700-3f7a-41c6-84fa-a4cc4696343c Environmental → Water → Ocean EF 3.1 kg 2
b55259e6-19e7-4a13-8d56-7a5a8809c6f1 Environmental → Water → Surface water EF 3.1 kg 2
b25cda65-d129-4db1-b277-b2694f6cca7e 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-ccd6fdde9b7af1cc",
  "prefLabel": [
    {
      "@value": "5-chloro-4-(4-methylphenyl)-1h-imidazole-2-carbonitrile",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "1H-Imidazole-2-carbonitrile, 4-chloro-5-(4-methylphenyl)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:120118-14-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=120118-14-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1H-Imidazole-2-carbonitrile, 5-chloro-4-(4-methylphenyl)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:120118-14-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=120118-14-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "4-Chloro-2-cyano-5-(4′-methylphenyl) imidazole",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:120118-14-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=120118-14-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "CCIM",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:120118-14-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=120118-14-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C11H8ClN3"
      ],
      "attested_by": {
        "C11H8ClN3": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CID:10910992"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "Cc1ccc(-c2nc(C#N)[nH]c2Cl)cc1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "AHLIZUWPYRQFHY-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "AHLIZUWPYRQFHY-UHFFFAOYSA-N": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CID:10910992"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "Cc1ccc(-c2nc(C#N)[nH]c2Cl)cc1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "Cc1ccc(-c2nc(C#N)[nH]c2Cl)cc1"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "5-chloro-4-(4-methylphenyl)-1h-imidazole-2-carbonitrile"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "Cc1ccc(-c2nc(C#N)[nH]c2Cl)cc1"
          ]
        }
      ],
      "attested_by": {
        "Cc1ccc(-c2nc(C#N)[nH]c2Cl)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/C11H8ClN3/c1-7-2-4-8(5-3-7)10-11(12)15-9(6-13)14-10/h2-5H,1H3,(H,14,15)"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "5-chloro-4-(4-methylphenyl)-1h-imidazole-2-carbonitrile"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "Cc1ccc(-c2nc(C#N)[nH]c2Cl)cc1"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C11H8ClN3/c1-7-2-4-8(5-3-7)10-11(12)15-9(6-13)14-10/h2-5H,1H3,(H,14,15)": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "5-chloro-4-(4-methylphenyl)-1h-imidazole-2-carbonitrile"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "5-chloro-4-(4-methylphenyl)-1h-imidazole-2-carbonitrile"
        ]
      },
      "attested_by": {
        "5-chloro-4-(4-methylphenyl)-1h-imidazole-2-carbonitrile": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        217.659
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CC1=CC=C(C=C1)C2=C(NC(=N2)C#N)Cl"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "Cc1ccc(-c2nc(C#N)[nH]c2Cl)cc1"
          ]
        }
      ],
      "attested_by": {
        "217.659": [
          "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": [
        217.040675
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CC1=CC=C(C=C1)C2=C(NC(=N2)C#N)Cl"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "Cc1ccc(-c2nc(C#N)[nH]c2Cl)cc1"
          ]
        }
      ],
      "attested_by": {
        "217.040675": [
          "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=J3.595.694H",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:10910992;CAS:120118-14-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[120118-14-1]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.122.032",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:10910992;CAS:120118-14-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[120118-14-1]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=120118-14-1",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:10910992;CAS:120118-14-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[120118-14-1]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID70869646",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:10910992;CAS:120118-14-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[120118-14-1]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/M8BF21M04D",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:10910992;CAS:120118-14-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[120118-14-1]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/10910992",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:10910992;CAS:120118-14-1"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[120118-14-1]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q27283625",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:10910992;CAS:120118-14-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[120118-14-1]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "0e5190be-7032-45a0-88ed-ea7400de53a4",
    "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": "brightway-flows",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "120118-14-1"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=120118-14-1"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=120118-14-1"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "601-672-3"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=601-672-3"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "brightway-flows",
        "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"
  ]
}

Something wrong here?

You do not need to run a build or clone anything. Name the record and say what your evidence is; the measurement is done for you. How contributing works

Keyboard

?
Show or hide this map
/
Focus search
Esc
Close