Consensus flow list

Identity

Type
NeutralMolecule
CAS
766-09-6
EC
212-161-6
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 1-ethylpiperidine

Alternative labels

3

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string HTLZVHNRZJPSMI-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C7H15N/c1-2-8-6-4-3-5-7-8/h2-7H2,1H3
IUPAC name chemrof:IUPAC_name 1-ethylpiperidine
Molecular formula chemrof:molecular_formula C7H15N
Molecular mass chemrof:molecular_mass 113.204
Monoisotopic mass chemrof:monoisotopic_mass 113.120449, 113.12045
SMILES string chemrof:smiles_string CCN1CCCCC1

Known URLs

14

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
beilstein beilstein:102643 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=766-09-6 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:39017 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.011.055 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID1061102 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=2090 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL25053 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/7IE43L0926 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0243877 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J35.452J enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=56123 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/13007 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#2386 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q22829159 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
b31789a7-ad57-4c04-a152-27021faf810b Environmental → Air → Aircraft cruise height EF 3.1 kg 4
c4e76655-a836-4676-a2d4-cc5d47aae0a1 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
6794880f-6e09-4c3d-a8b6-7bcab34da538 Environmental → Air → Indoor EF 3.1 kg 4
78e239d6-7a98-48e6-8edc-70685c89e043 Environmental → Air → Long-term EF 3.1 kg 0
32c78285-43b7-40ef-9ddc-d3581e21201a Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
72ee1971-0fec-4a15-adb1-cb3ab5179134 Environmental → Air → Unknown EF 3.1 kg 4
8c03110e-a729-4f9f-bf1b-742c5bd718cd Environmental → Ground → Agricultural EF 3.1 kg 4
7277a0bb-d916-4ad2-9040-32c1978276a9 Environmental → Ground → Non-agricultural EF 3.1 kg 4
6e0af2d5-712f-403f-a741-148dff0c1fe0 Environmental → Ground → Unknown EF 3.1 kg 4
1030520f-bf83-49b7-9381-59bb0c5cdf35 Environmental → Water → Long-term EF 3.1 kg 0
b6064904-a081-4be8-8b7b-e8a243c0e5a8 Environmental → Water → Ocean EF 3.1 kg 4
d2fd85c7-47cb-4c1f-8f74-28185225e7f5 Environmental → Water → Surface water EF 3.1 kg 4
b075e871-4fb7-4742-8a1b-8137452403cb Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-b621c137381dea3b",
  "prefLabel": [
    {
      "@value": "1-ethylpiperidine",
      "@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": "N-Aethylpiperidin",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_39017"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "N-Ethylpiperidine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:766-09-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=766-09-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Piperidine, 1-ethyl-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:766-09-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=766-09-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C7H15N"
      ],
      "attested_by": {
        "C7H15N": [
          "enrich_references.chebi_semantic",
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.chebi_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "http://purl.obolibrary.org/obo/CHEBI_39017"
          ],
          "prov:wasDerivedFrom": "chebi.basic_property_values.generalized_empirical_formula"
        },
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:13007"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCN1CCCCC1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CCN1CCCCC1"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "1-ethylpiperidine"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCN1CCCCC1"
          ]
        }
      ],
      "attested_by": {
        "CCN1CCCCC1": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C7H15N/c1-2-8-6-4-3-5-7-8/h2-7H2,1H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "1-ethylpiperidine"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCN1CCCCC1"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C7H15N/c1-2-8-6-4-3-5-7-8/h2-7H2,1H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "HTLZVHNRZJPSMI-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "HTLZVHNRZJPSMI-UHFFFAOYSA-N": [
          "enrich_references.chebi_semantic",
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.chebi_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "http://purl.obolibrary.org/obo/CHEBI_39017"
          ],
          "prov:wasDerivedFrom": "chebi.basic_property_values.inchi_key_string"
        },
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:13007"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCN1CCCCC1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "@value": [
        113.204
      ],
      "attested_by": {
        "113.204": [
          "enrich_references.chebi_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular mass",
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.chebi_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "http://purl.obolibrary.org/obo/CHEBI_39017"
          ],
          "prov:wasDerivedFrom": "chebi.basic_property_values.mass"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCN1CCCCC1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
      "@id": "https://w3id.org/chemrof/monoisotopic_mass",
      "@value": [
        113.120449,
        113.12045
      ],
      "attested_by": {
        "113.12045": [
          "enrich_references.chebi_semantic"
        ],
        "113.120449": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "rdfs:label": "Monoisotopic mass",
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.chebi_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "http://purl.obolibrary.org/obo/CHEBI_39017"
          ],
          "prov:wasDerivedFrom": "chebi.basic_property_values.monoisotopic_mass"
        },
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCN1CCCCC1"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCN1CCCCC1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/elemental_charge": {
      "@id": "https://w3id.org/chemrof/elemental_charge",
      "@value": [
        0
      ],
      "attested_by": {
        "0": [
          "enrich_references.chebi_semantic"
        ]
      },
      "rdfs:label": "Elemental charge",
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/NUM",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.chebi_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "http://purl.obolibrary.org/obo/CHEBI_39017"
        ],
        "prov:wasDerivedFrom": "chebi.basic_property_values.charge"
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "1-ethylpiperidine"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "1-ethylpiperidine"
        ]
      },
      "attested_by": {
        "1-ethylpiperidine": [
          "opsin_iupac"
        ]
      }
    }
  },
  "references": [
    {
      "@id": "beilstein:102643",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "http://purl.obolibrary.org/obo/CHEBI_39017"
        ],
        "prov:wasDerivedFrom": "chebi.xrefs_urls"
      }
    },
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J35.452J",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:13007;CAS:766-09-6"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[766-09-6]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.011.055",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:13007;CAS:766-09-6"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[766-09-6]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=766-09-6",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "http://purl.obolibrary.org/obo/CHEBI_39017"
        ],
        "prov:wasDerivedFrom": "chebi.xrefs_urls"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID1061102",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:13007;CAS:766-09-6"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[766-09-6]"
      }
    },
    {
      "@id": "https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=2090",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:13007;CAS:766-09-6"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[766-09-6]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/7IE43L0926",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:13007;CAS:766-09-6"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[766-09-6]"
      }
    },
    {
      "@id": "https://hmdb.ca/metabolites/HMDB0243877",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:13007;CAS:766-09-6"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[766-09-6]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/13007",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:13007;CAS:766-09-6"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[766-09-6]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/erg/#2386",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:13007;CAS:766-09-6"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[766-09-6]"
      }
    },
    {
      "@id": "https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:39017",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.chebi_id_link",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "http://purl.obolibrary.org/obo/CHEBI_39017"
        ],
        "prov:wasDerivedFrom": "chebi.id"
      }
    },
    {
      "@id": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL25053",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:13007;CAS:766-09-6"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[766-09-6]"
      }
    },
    {
      "@id": "https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=56123",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:13007;CAS:766-09-6"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[766-09-6]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q22829159",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:13007;CAS:766-09-6"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[766-09-6]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "1030520f-bf83-49b7-9381-59bb0c5cdf35",
    "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": [
        "766-09-6"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=766-09-6"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=766-09-6"
        }
      ],
      "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": [
        "212-161-6"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=212-161-6"
      ],
      "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.