Consensus flow list

Identity

Type
Neutral molecule
CAS
1003859-14-0
EC
620-464-3
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for N-[(6-chloropyridin-3-yl)methyl]-2,2-difluoroethanamine

Alternative labels

6

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string QDQGMLOVCICKPV-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C8H9ClF2N2/c9-7-2-1-6(4-13-7)3-12-5-8(10)11/h1-2,4,8,12H,3,5H2
IUPAC name chemrof:IUPAC_name N-[(6-chloropyridin-3-yl)methyl]-2,2-difluoroethanamine
Molecular formula chemrof:molecular_formula C8H9ClF2N2
Molecular mass chemrof:molecular_mass 206.623
Monoisotopic mass chemrof:monoisotopic_mass 206.042232
SMILES string chemrof:smiles_string FC(F)CNCc1ccc(Cl)nc1

Known URLs

5

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=1003859-14-0 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.149.283 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID50893606 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/44604123 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q81987703 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
574005ec-9e1c-4d0e-b8fc-7ce7b2acc3ea Environmental → Air → Aircraft cruise height EF 3.1 kg 2
fc87fab0-f7e3-473e-9cd8-71aa65004393 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
819d9006-2110-4592-afb0-d3472db3a9b8 Environmental → Air → Indoor EF 3.1 kg 2
9fcb6abf-cecd-4f76-839c-62164d9ff931 Environmental → Air → Long-term EF 3.1 kg 0
b37745f4-4c78-41ce-b3d5-be2b6a96a9bf Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
639c5ba3-fbc1-4ae1-8b69-d087b36e27eb Environmental → Air → Unknown EF 3.1 kg 2
444d52a4-f712-4cef-a73e-28808c2f1b02 Environmental → Ground → Agricultural EF 3.1 kg 2
89bc5359-543e-4ece-8d7e-ab41b4eb5c5a Environmental → Ground → Non-agricultural EF 3.1 kg 2
1a630cfd-d92a-4abc-a1a8-144317495153 Environmental → Ground → Unknown EF 3.1 kg 2
5d4d74b9-6e4d-4a4a-8f67-ffca34ef9efa Environmental → Water → Long-term EF 3.1 kg 0
43bb812c-db26-488b-8744-39b6f5bc2f62 Environmental → Water → Ocean EF 3.1 kg 2
5e53b812-253d-4409-8d96-be70be22f930 Environmental → Water → Surface water EF 3.1 kg 2
7ad8bdf1-e672-4fa1-a029-7fd84e94f2d0 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-fb5dfce77d884906",
  "prefLabel": [
    {
      "@value": "N-[(6-chloropyridin-3-yl)methyl]-2,2-difluoroethanamine",
      "@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-Pyridinemethanamine, 6-chloro-N-(2,2-difluoroethyl)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:1003859-14-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=1003859-14-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "6-Chloro-N-(2,2-difluoroethyl)-3-pyridinemethanamine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:1003859-14-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=1003859-14-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "[(6-Chloropyridin-3-yl)methyl](2,2-difluoroethyl)amine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:1003859-14-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=1003859-14-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "N-[(6-Chloro-3-pyridyl)methyl]-2,2-difluoroethanamine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:1003859-14-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=1003859-14-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "N-[(6-Chloropyridin-3-yl)methyl]-2,2-difluoroethan-1-amine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:1003859-14-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=1003859-14-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "N-[(6-Chloropyridin-3-yl)methyl]-2,2-difluoroethylamine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:1003859-14-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=1003859-14-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C8H9ClF2N2"
      ],
      "attested_by": {
        "C8H9ClF2N2": [
          "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:44604123"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "FC(F)CNCc1ccc(Cl)nc1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "QDQGMLOVCICKPV-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "QDQGMLOVCICKPV-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:44604123"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "FC(F)CNCc1ccc(Cl)nc1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "FC(F)CNCc1ccc(Cl)nc1"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "N-[(6-chloropyridin-3-yl)methyl]-2,2-difluoroethanamine"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "FC(F)CNCc1ccc(Cl)nc1"
          ]
        }
      ],
      "attested_by": {
        "FC(F)CNCc1ccc(Cl)nc1": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C8H9ClF2N2/c9-7-2-1-6(4-13-7)3-12-5-8(10)11/h1-2,4,8,12H,3,5H2"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "N-[(6-chloropyridin-3-yl)methyl]-2,2-difluoroethanamine"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "FC(F)CNCc1ccc(Cl)nc1"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C8H9ClF2N2/c9-7-2-1-6(4-13-7)3-12-5-8(10)11/h1-2,4,8,12H,3,5H2": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "N-[(6-chloropyridin-3-yl)methyl]-2,2-difluoroethanamine"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "N-[(6-chloropyridin-3-yl)methyl]-2,2-difluoroethanamine"
        ]
      },
      "attested_by": {
        "N-[(6-chloropyridin-3-yl)methyl]-2,2-difluoroethanamine": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        206.623
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C1=CC(=NC=C1CNCC(F)F)Cl"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "FC(F)CNCc1ccc(Cl)nc1"
          ]
        }
      ],
      "attested_by": {
        "206.623": [
          "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": [
        206.042232
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C1=CC(=NC=C1CNCC(F)F)Cl"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "FC(F)CNCc1ccc(Cl)nc1"
          ]
        }
      ],
      "attested_by": {
        "206.042232": [
          "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/100.149.283",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:44604123;CAS:1003859-14-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[1003859-14-0]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=1003859-14-0",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:44604123;CAS:1003859-14-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[1003859-14-0]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID50893606",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:44604123;CAS:1003859-14-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[1003859-14-0]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/44604123",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:44604123;CAS:1003859-14-0"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[1003859-14-0]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q81987703",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:44604123;CAS:1003859-14-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[1003859-14-0]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "1a630cfd-d92a-4abc-a1a8-144317495153",
    "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": [
        "1003859-14-0"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=1003859-14-0"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=1003859-14-0"
        }
      ],
      "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": [
        "620-464-3"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=620-464-3"
      ],
      "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.