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2-ethylpyridine

fo-a43c9f32c09a5822

Identity

Type
Neutral molecule
CAS
100-71-0
EC
202-881-9
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 2-ethylpyridine

Alternative labels

2

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string NRGGMCIBEHEAIL-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C7H9N/c1-2-7-5-3-4-6-8-7/h3-6H,2H2,1H3
IUPAC name chemrof:IUPAC_name 2-ethylpyridine
Molecular formula chemrof:molecular_formula C7H9N
Molecular mass chemrof:molecular_mass 107.156
Monoisotopic mass chemrof:monoisotopic_mass 107.073499
SMILES string chemrof:smiles_string CCc1ccccn1

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=100-71-0 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.002.620 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID4021844 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=964 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL279305 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/06X1W46PYX enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0245123 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J4.013D enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/7523 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=020359 enrich_references.pubchem_identifier_url
Wikidata https://www.wikidata.org/wiki/Q27236227 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
3162f82a-48d3-4185-ada3-be88578a1cca Environmental → Air → Aircraft cruise height EF 3.1 kg 2
f51979a1-e4bb-46f5-96cd-db9d3cc83af1 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
29eed456-8e77-4315-87c4-fa422c1983ca Environmental → Air → Indoor EF 3.1 kg 2
dd8d7a40-57b2-4f4e-a455-b59c34036aed Environmental → Air → Long-term EF 3.1 kg 0
c3d65c3d-b6e9-4331-92a4-b53b5be56586 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
8fea56f1-4788-4fea-839f-c77e168c1e98 Environmental → Air → Unknown EF 3.1 kg 2
d34c6768-cfa7-41ab-9f73-e52f8be7319d Environmental → Ground → Agricultural EF 3.1 kg 2
525df71b-2f19-4ca5-918a-9e166e9a3dbd Environmental → Ground → Non-agricultural EF 3.1 kg 2
3b8ed3b8-7331-4bfa-9a66-aa8958893443 Environmental → Ground → Unknown EF 3.1 kg 2
84bb501e-b977-401e-af4b-30b63a80ea54 Environmental → Water → Long-term EF 3.1 kg 0
dc18a8f8-24e9-4918-803b-50b0a8ef24f3 Environmental → Water → Ocean EF 3.1 kg 2
f80c6859-f85f-4062-ada8-717ee3197c72 Environmental → Water → Surface water EF 3.1 kg 2
d9063089-653f-4956-8e96-d07f35da4699 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-a43c9f32c09a5822",
  "prefLabel": [
    {
      "@value": "2-ethylpyridine",
      "@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": "Pyridine, 2-ethyl-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:100-71-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=100-71-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "α-Ethylpyridine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:100-71-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=100-71-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
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      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C7H9N"
      ],
      "attested_by": {
        "C7H9N": [
          "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": [
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          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCc1ccccn1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "NRGGMCIBEHEAIL-UHFFFAOYSA-N"
      ],
      "attested_by": {
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      "rdfs:label": "InChIKey",
      "provenance": [
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    "https://w3id.org/chemrof/smiles_string": {
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        }
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    "https://w3id.org/chemrof/inchi2d_string": {
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      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C7H9N/c1-2-7-5-3-4-6-8-7/h3-6H,2H2,1H3"
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      "provenance": [
        {
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        },
        {
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          "prov:hadPrimarySource": [
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        }
      ],
      "attested_by": {
        "InChI=1S/C7H9N/c1-2-7-5-3-4-6-8-7/h3-6H,2H2,1H3": [
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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:hadPrimarySource": [
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        ]
      },
      "attested_by": {
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        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
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      "rdfs:label": "Molecular mass",
      "@value": [
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      ],
      "provenance": [
        {
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          "prov:hadPrimarySource": [
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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCc1ccccn1"
          ]
        }
      ],
      "attested_by": {
        "107.156": [
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        ]
      },
      "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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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ]
        }
      ],
      "attested_by": {
        "107.073499": [
          "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=J4.013D",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[100-71-0]"
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    },
    {
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[100-71-0]"
      }
    },
    {
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      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
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    },
    {
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      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/06X1W46PYX",
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      }
    },
    {
      "@id": "https://hmdb.ca/metabolites/HMDB0245123",
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        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[100-71-0]"
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    },
    {
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        "prov:wasDerivedFrom": "pubchem.identifiers[100-71-0]"
      }
    },
    {
      "@id": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL279305",
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        "prov:wasDerivedFrom": "pubchem.identifiers[100-71-0]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q27236227",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        "prov:wasDerivedFrom": "pubchem.identifiers[100-71-0]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "29eed456-8e77-4315-87c4-fa422c1983ca",
    "seed_source": "EF 3.1",
    "semantic_typing": {
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      "reason": "",
      "types": [
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      ],
      "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": [
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      "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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