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2-benzylpyridine

fo-41f6f254043c811c

Identity

Type
Neutral molecule
CAS
101-82-6
EC
202-979-1
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 2-benzylpyridine

Alternative labels

3

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string PCFUWBOSXMKGIP-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C12H11N/c1-2-6-11(7-3-1)10-12-8-4-5-9-13-12/h1-9H,10H2
IUPAC name chemrof:IUPAC_name 2-benzylpyridine
Molecular formula chemrof:molecular_formula C12H11N
Molecular mass chemrof:molecular_mass 169.227
Monoisotopic mass chemrof:monoisotopic_mass 169.089149
SMILES string chemrof:smiles_string c1ccc(Cc2ccccn2)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=101-82-6 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.002.709 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID5059240 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=4033 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3248606 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/EW2N4V60MQ enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J36.122D enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/7581 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q27277389 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
e9b702ca-eec9-46c9-844e-c300fbe450c8 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
e2a12fd0-4d06-4191-96f0-a8e2dc0fde2c Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
4565c4a7-9984-4ddf-8e7f-f85899276bdb Environmental → Air → Indoor EF 3.1 kg 2
8c4e09a3-9436-4a16-9994-e6ecb6b57a41 Environmental → Air → Long-term EF 3.1 kg 0
44f5034a-4790-4b59-a317-3bd62930833e Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
d39a09b1-6233-49a8-ad55-087fbb551569 Environmental → Air → Unknown EF 3.1 kg 2
59de2faf-a825-4bc9-9888-2db32911fb4a Environmental → Ground → Agricultural EF 3.1 kg 2
4ce30b7c-d156-425c-8113-44deafded031 Environmental → Ground → Non-agricultural EF 3.1 kg 2
2ae0c1c7-48cc-4907-b18e-36910f3bea10 Environmental → Ground → Unknown EF 3.1 kg 2
edb4153c-6b23-47b7-b33b-9402bc52d761 Environmental → Water → Long-term EF 3.1 kg 0
50985b75-e600-42fd-bd18-fd49c4278481 Environmental → Water → Ocean EF 3.1 kg 2
6faac466-68f5-4b40-8ce1-12046ec7b2f1 Environmental → Water → Surface water EF 3.1 kg 2
64d4ec60-564a-4192-b758-b118ad3a4f22 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-41f6f254043c811c",
  "prefLabel": [
    {
      "@value": "2-benzylpyridine",
      "@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-(Phenylmethyl)pyridine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:101-82-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=101-82-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Pyridine, 2-(phenylmethyl)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:101-82-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=101-82-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Pyridine, 2-benzyl-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:101-82-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=101-82-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C12H11N"
      ],
      "attested_by": {
        "C12H11N": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
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          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "c1ccc(Cc2ccccn2)cc1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
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      "@value": [
        "PCFUWBOSXMKGIP-UHFFFAOYSA-N"
      ],
      "attested_by": {
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      "provenance": [
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    },
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      "rdfs:label": "SMILES",
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      "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": [
            "c1ccc(Cc2ccccn2)cc1"
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      ],
      "attested_by": {
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    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C12H11N/c1-2-6-11(7-3-1)10-12-8-4-5-9-13-12/h1-9H,10H2"
      ],
      "provenance": [
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          "prov:hadPrimarySource": [
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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "c1ccc(Cc2ccccn2)cc1"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C12H11N/c1-2-6-11(7-3-1)10-12-8-4-5-9-13-12/h1-9H,10H2": [
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        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
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      "rdfs:label": "IUPAC name",
      "@value": [
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      ],
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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          "2-benzylpyridine"
        ]
      },
      "attested_by": {
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        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        169.227
      ],
      "provenance": [
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
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          ]
        },
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "c1ccc(Cc2ccccn2)cc1"
          ]
        }
      ],
      "attested_by": {
        "169.227": [
          "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": [
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      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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        },
        {
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          "prov:hadPrimarySource": [
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          ]
        }
      ],
      "attested_by": {
        "169.089149": [
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          "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=J36.122D",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[101-82-6]"
      }
    },
    {
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      }
    },
    {
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      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "cas_numbers"
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    {
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      }
    },
    {
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[101-82-6]"
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    },
    {
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        "prov:hadPrimarySource": [
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        "prov:wasDerivedFrom": "pubchem.by_cas[101-82-6]"
      }
    },
    {
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      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        "prov:wasDerivedFrom": "pubchem.identifiers[101-82-6]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q27277389",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        "prov:wasDerivedFrom": "pubchem.identifiers[101-82-6]"
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    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "2ae0c1c7-48cc-4907-b18e-36910f3bea10",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/NeutralMolecule"
      ],
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
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      "@value": [
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      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=101-82-6"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
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      "provenance": {
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        "prov:wasDerivedFrom": "ec_numbers"
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    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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