Consensus flow list

8-isopropyl-8-azabicyclo[3.2.1]octan-3-one

fo-3d79784f3dcf0475

Identity

Type
Neutral molecule
CAS
3423-28-7
EC
222-315-4
Origin
EF 3.1 hybrid_name_cas_v1
Changes
53 across every transformer

Structure

Structure diagram for 8-isopropyl-8-azabicyclo[3.2.1]octan-3-one

Alternative labels

4

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string AKETXTOLBLTPTP-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C10H17NO/c1-7(2)11-8-3-4-9(11)6-10(12)5-8/h7-9H,3-6H2,1-2H3
IUPAC name chemrof:IUPAC_name 8-isopropyl-8-azabicyclo[3.2.1]octan-3-one
Molecular formula chemrof:molecular_formula C10H17NO
Molecular mass chemrof:molecular_mass 167.252
Monoisotopic mass chemrof:monoisotopic_mass 167.131014
SMILES string chemrof:smiles_string CC(C)N1C2CCC1CC(=O)C2

Known URLs

4

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=3423-28-7 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID30955776 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J205.519H enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/103009 enrich_references.pubchem_compound

Elementary flows

13
Flow Context Source Unit CFs
8fa4849c-51f0-4196-b61e-a0c7c55b057c Environmental → Air → Aircraft cruise height EF 3.1 kg 2
84b73800-5a92-48ba-a296-26712b890583 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
98bd0fc5-004a-4c3b-ac05-dafc696ed283 Environmental → Air → Indoor EF 3.1 kg 2
4a45dcf5-d93b-44d6-9271-82eb986b8dc1 Environmental → Air → Long-term EF 3.1 kg 0
501bbb12-30cc-48fe-b0c3-2181dc825c6e Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
a9b83afe-bbb0-4696-8189-b8c3aaea84ee Environmental → Air → Unknown EF 3.1 kg 2
dad0311d-d785-4390-9d46-5b179d403d71 Environmental → Ground → Agricultural EF 3.1 kg 2
ed0b6332-6d50-4115-9938-5960f4874f76 Environmental → Ground → Non-agricultural EF 3.1 kg 2
8dabf5a2-cb2a-4771-936d-fce2be4d87f1 Environmental → Ground → Unknown EF 3.1 kg 2
3ba14569-449f-424d-8108-5ad394cda286 Environmental → Water → Long-term EF 3.1 kg 0
68d385ce-60e0-4490-a5f4-a267acecd258 Environmental → Water → Ocean EF 3.1 kg 2
7dbbc0d9-170a-4bc5-ac5c-6645cd638f90 Environmental → Water → Surface water EF 3.1 kg 2
281fe876-a3ef-46e5-8f54-376204b2d603 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (53 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-3d79784f3dcf0475",
  "prefLabel": [
    {
      "@value": "8-isopropyl-8-azabicyclo[3.2.1]octan-3-one",
      "@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-Nortropanone, 8-isopropyl-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:3423-28-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=3423-28-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "8-(1-Methylethyl)-8-azabicyclo[3.2.1]octan-3-one",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:3423-28-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=3423-28-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "8-Azabicyclo[3.2.1]octan-3-one, 8-(1-methylethyl)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:3423-28-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=3423-28-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "8-Isopropylnortropinone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:3423-28-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=3423-28-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C10H17NO"
      ],
      "attested_by": {
        "C10H17NO": [
          "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:103009"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)N1C2CCC1CC(=O)C2"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "AKETXTOLBLTPTP-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "AKETXTOLBLTPTP-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:103009"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)N1C2CCC1CC(=O)C2"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CC(C)N1C2CCC1CC(=O)C2"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "8-isopropyl-8-azabicyclo[3.2.1]octan-3-one"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)N1C2CCC1CC(=O)C2"
          ]
        }
      ],
      "attested_by": {
        "CC(C)N1C2CCC1CC(=O)C2": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C10H17NO/c1-7(2)11-8-3-4-9(11)6-10(12)5-8/h7-9H,3-6H2,1-2H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "8-isopropyl-8-azabicyclo[3.2.1]octan-3-one"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)N1C2CCC1CC(=O)C2"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C10H17NO/c1-7(2)11-8-3-4-9(11)6-10(12)5-8/h7-9H,3-6H2,1-2H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "8-isopropyl-8-azabicyclo[3.2.1]octan-3-one"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "8-isopropyl-8-azabicyclo[3.2.1]octan-3-one"
        ]
      },
      "attested_by": {
        "8-isopropyl-8-azabicyclo[3.2.1]octan-3-one": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        167.252
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)N1C2CCC1CC(=O)C2"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)N1C2CCC1CC(=O)C2"
          ]
        }
      ],
      "attested_by": {
        "167.252": [
          "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": [
        167.131014
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)N1C2CCC1CC(=O)C2"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)N1C2CCC1CC(=O)C2"
          ]
        }
      ],
      "attested_by": {
        "167.131014": [
          "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=J205.519H",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:103009;CAS:3423-28-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[3423-28-7]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=3423-28-7",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:103009;CAS:3423-28-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[3423-28-7]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID30955776",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:103009;CAS:3423-28-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[3423-28-7]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/103009",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:103009;CAS:3423-28-7"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[3423-28-7]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "281fe876-a3ef-46e5-8f54-376204b2d603",
    "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": [
        "3423-28-7"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=3423-28-7"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=3423-28-7"
        }
      ],
      "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": [
        "222-315-4"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=222-315-4"
      ],
      "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.