Consensus flow list

Identity

Type
Neutral molecule
CAS
1008-88-4
EC
213-762-6
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 3-phenylpyridine

Alternative labels

4

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string HJKGBRPNSJADMB-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C11H9N/c1-2-5-10(6-3-1)11-7-4-8-12-9-11/h1-9H
IUPAC name chemrof:IUPAC_name 3-phenylpyridine
Molecular formula chemrof:molecular_formula C11H9N
Molecular mass chemrof:molecular_mass 155.2
Monoisotopic mass chemrof:monoisotopic_mass 155.073499
SMILES string chemrof:smiles_string c1ccc(-c2cccnc2)cc1

Known URLs

11

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=1008-88-4 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.012.511 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID0061404 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL34657 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/EDZ6KB7JVC enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0302401 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J45.969K enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=131981 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/13886 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=597958 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q27277127 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
4514b50c-4300-47b8-8851-e8cdbd3d354b Environmental → Air → Aircraft cruise height EF 3.1 kg 2
e7dee682-7dba-43d5-a60e-ff50ddb8c288 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
5a4a9e08-38cd-4ffe-9578-dff81171b9d4 Environmental → Air → Indoor EF 3.1 kg 2
458c5183-0f33-458a-ba35-6e81bb75a141 Environmental → Air → Long-term EF 3.1 kg 0
0276d122-1a5a-4346-a2df-c1078141e7c9 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
e0bae4e0-b6cf-4d9f-8c8d-a541d4f4904a Environmental → Air → Unknown EF 3.1 kg 2
c457f392-47bc-46b5-ba86-f747b6852518 Environmental → Ground → Agricultural EF 3.1 kg 2
85116fa5-c499-424b-9ed8-52e606254c88 Environmental → Ground → Non-agricultural EF 3.1 kg 2
6ed06cf7-e3b8-46ee-9006-dd0a369fb1f5 Environmental → Ground → Unknown EF 3.1 kg 2
9c55e881-2c07-42fa-b1fa-a344ddbe27e6 Environmental → Water → Long-term EF 3.1 kg 0
657bd7d6-2b9b-4f29-9e74-0b05371c0863 Environmental → Water → Ocean EF 3.1 kg 2
243ce393-2157-461b-817e-95a1b1c7745e Environmental → Water → Surface water EF 3.1 kg 2
d4203494-7ec7-48d1-81c4-e216320cec0c Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-a0587de20a771fa0",
  "prefLabel": [
    {
      "@value": "3-phenylpyridine",
      "@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": "5-Phenylpyridine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:1008-88-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=1008-88-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "m-Phenylpyridine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:1008-88-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=1008-88-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Pyridine, 3-phenyl-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:1008-88-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=1008-88-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "β-Phenylpyridine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:1008-88-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=1008-88-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C11H9N"
      ],
      "attested_by": {
        "C11H9N": [
          "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:13886"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "c1ccc(-c2cccnc2)cc1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "HJKGBRPNSJADMB-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "HJKGBRPNSJADMB-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:13886"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "c1ccc(-c2cccnc2)cc1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "c1ccc(-c2cccnc2)cc1"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "3-phenylpyridine"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "c1ccc(-c2cccnc2)cc1"
          ]
        }
      ],
      "attested_by": {
        "c1ccc(-c2cccnc2)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/C11H9N/c1-2-5-10(6-3-1)11-7-4-8-12-9-11/h1-9H"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "3-phenylpyridine"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "c1ccc(-c2cccnc2)cc1"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C11H9N/c1-2-5-10(6-3-1)11-7-4-8-12-9-11/h1-9H": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "3-phenylpyridine"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "3-phenylpyridine"
        ]
      },
      "attested_by": {
        "3-phenylpyridine": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        155.2
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C1=CC=C(C=C1)C2=CN=CC=C2"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "c1ccc(-c2cccnc2)cc1"
          ]
        }
      ],
      "attested_by": {
        "155.2": [
          "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": [
        155.073499
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C1=CC=C(C=C1)C2=CN=CC=C2"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "c1ccc(-c2cccnc2)cc1"
          ]
        }
      ],
      "attested_by": {
        "155.073499": [
          "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=J45.969K",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:13886;CAS:1008-88-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[1008-88-4]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.012.511",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:13886;CAS:1008-88-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[1008-88-4]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=1008-88-4",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "1008-88-4"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID0061404",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:13886;CAS:1008-88-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[1008-88-4]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/EDZ6KB7JVC",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:13886;CAS:1008-88-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[1008-88-4]"
      }
    },
    {
      "@id": "https://hmdb.ca/metabolites/HMDB0302401",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:13886;CAS:1008-88-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[1008-88-4]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/13886",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:13886;CAS:1008-88-4"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[1008-88-4]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=597958",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:13886;CAS:1008-88-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[1008-88-4]"
      }
    },
    {
      "@id": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL34657",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:13886;CAS:1008-88-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[1008-88-4]"
      }
    },
    {
      "@id": "https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=131981",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:13886;CAS:1008-88-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[1008-88-4]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q27277127",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:13886;CAS:1008-88-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[1008-88-4]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "0276d122-1a5a-4346-a2df-c1078141e7c9",
    "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": [
        "1008-88-4"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=1008-88-4"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=1008-88-4"
        }
      ],
      "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": [
        "213-762-6"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=213-762-6"
      ],
      "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.