Consensus flow list

Arecoline Hydrochloride

fo-c50a2cb8f59aec0a

Identity

Type
Molecular complex
CAS
61-94-9
EC
200-523-6
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for Arecoline Hydrochloride

Alternative labels

3

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string LQSWCSYIDIBGRR-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C8H13NO2.ClH/c1-9-5-3-4-7(6-9)8(10)11-2;/h4H,3,5-6H2,1-2H3;1H
IUPAC name chemrof:IUPAC_name 3-Pyridinecarboxylic acid, 1,2,5,6-tetrahydro-1-methyl-, methyl ester, hydrochloride
Molecular formula chemrof:molecular_formula C8H14ClNO2
Molecular mass chemrof:molecular_mass 191.658
Monoisotopic mass chemrof:monoisotopic_mass 191.071306
SMILES string chemrof:smiles_string COC(=O)C1=CCCN(C)C1.Cl

Known URLs

8

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=61-94-9 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.000.476 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID8020098 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=172133 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/9F5CR33W64 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C216600 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/6107 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27272478 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
d86c88db-6555-11dd-ad8b-0800200c9a66 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
fe0acd60-3ddc-11dd-a94b-0050c2490048 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
6abebac0-5c04-43bc-a002-e111c79faf4d Environmental → Air → Indoor EF 3.1 kg 2
fe0acd60-3ddc-11dd-a94a-0050c2490048 Environmental → Air → Long-term EF 3.1 kg 0
fe0acd60-3ddc-11dd-a94c-0050c2490048 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
fe0acd60-3ddc-11dd-a949-0050c2490048 Environmental → Air → Unknown EF 3.1 kg 2
fe0acd60-3ddc-11dd-a4cb-0050c2490048 Environmental → Ground → Agricultural EF 3.1 kg 2
fe0acd60-3ddc-11dd-a950-0050c2490048 Environmental → Ground → Non-agricultural EF 3.1 kg 2
fe0acd60-3ddc-11dd-a948-0050c2490048 Environmental → Ground → Unknown EF 3.1 kg 2
fe0acd60-3ddc-11dd-a94e-0050c2490048 Environmental → Water → Long-term EF 3.1 kg 0
fe0acd60-3ddc-11dd-a951-0050c2490048 Environmental → Water → Ocean EF 3.1 kg 2
fe0acd60-3ddc-11dd-a94d-0050c2490048 Environmental → Water → Surface water EF 3.1 kg 2
fe0acd60-3ddc-11dd-a94f-0050c2490048 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-c50a2cb8f59aec0a",
  "prefLabel": [
    {
      "@value": "Arecoline Hydrochloride",
      "@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": "3-Pyridinecarboxylic acid, 1,2,5,6-tetrahydro-1-methyl-, methyl ester, hydrochloride",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:61-94-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=61-94-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3-Pyridinecarboxylic acid, 1,2,5,6-tetrahydro-1-methyl-, methyl ester, hydrochloride (1:1)",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:61-94-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=61-94-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Nicotinic acid, 1,2,5,6-tetrahydro-1-methyl-, methyl ester, hydrochloride",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:61-94-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=61-94-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C8H14ClNO2"
      ],
      "attested_by": {
        "C8H14ClNO2": [
          "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:6107"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC(=O)C1=CCCN(C)C1.Cl"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "LQSWCSYIDIBGRR-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "LQSWCSYIDIBGRR-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:6107"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC(=O)C1=CCCN(C)C1.Cl"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "COC(=O)C1=CCCN(C)C1.Cl"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "3-Pyridinecarboxylic acid, 1,2,5,6-tetrahydro-1-methyl-, methyl ester, hydrochloride"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC(=O)C1=CCCN(C)C1.Cl"
          ]
        }
      ],
      "attested_by": {
        "COC(=O)C1=CCCN(C)C1.Cl": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C8H13NO2.ClH/c1-9-5-3-4-7(6-9)8(10)11-2;/h4H,3,5-6H2,1-2H3;1H"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "3-Pyridinecarboxylic acid, 1,2,5,6-tetrahydro-1-methyl-, methyl ester, hydrochloride"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC(=O)C1=CCCN(C)C1.Cl"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C8H13NO2.ClH/c1-9-5-3-4-7(6-9)8(10)11-2;/h4H,3,5-6H2,1-2H3;1H": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "3-Pyridinecarboxylic acid, 1,2,5,6-tetrahydro-1-methyl-, methyl ester, hydrochloride"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "3-Pyridinecarboxylic acid, 1,2,5,6-tetrahydro-1-methyl-, methyl ester, hydrochloride"
        ]
      },
      "attested_by": {
        "3-Pyridinecarboxylic acid, 1,2,5,6-tetrahydro-1-methyl-, methyl ester, hydrochloride": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        191.658
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CN1CCC=C(C1)C(=O)OC.Cl"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC(=O)C1=CCCN(C)C1.Cl"
          ]
        }
      ],
      "attested_by": {
        "191.658": [
          "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": [
        191.071306
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CN1CCC=C(C1)C(=O)OC.Cl"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC(=O)C1=CCCN(C)C1.Cl"
          ]
        }
      ],
      "attested_by": {
        "191.071306": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
      "@id": "https://chem.echa.europa.eu/100.000.476",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:6107;CAS:61-94-9"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[61-94-9]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=61-94-9",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:6107;CAS:61-94-9"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[61-94-9]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID8020098",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:6107;CAS:61-94-9"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[61-94-9]"
      }
    },
    {
      "@id": "https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=172133",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:6107;CAS:61-94-9"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[61-94-9]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/9F5CR33W64",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:6107;CAS:61-94-9"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[61-94-9]"
      }
    },
    {
      "@id": "https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C216600",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:6107;CAS:61-94-9"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[61-94-9]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/6107",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:6107;CAS:61-94-9"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[61-94-9]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q27272478",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:6107;CAS:61-94-9"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[61-94-9]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "6abebac0-5c04-43bc-a002-e111c79faf4d",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "multi_component_neutral",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/MolecularComplex"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.multi_component_neutral"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "61-94-9"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=61-94-9"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=61-94-9"
        }
      ],
      "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": [
        "200-523-6"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=200-523-6"
      ],
      "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/MolecularComplex"
  ]
}

Keyboard

?
Show or hide this map
Esc
Close

More as the sections are built.