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Iodocyclohexane

fo-fd0f0ef13b546762

Identity

Type
Neutral molecule
CAS
626-62-0
EC
210-957-8
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for Iodocyclohexane

Alternative labels

2

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string FUCOMWZKWIEKRK-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C6H11I/c7-6-4-2-1-3-5-6/h6H,1-5H2
IUPAC name chemrof:IUPAC_name Iodocyclohexane
Molecular formula chemrof:molecular_formula C6H11I
Molecular mass chemrof:molecular_mass 210.058
Monoisotopic mass chemrof:monoisotopic_mass 209.990548
SMILES string chemrof:smiles_string IC1CCCCC1

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=626-62-0 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.009.962 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID3060821 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=6075 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J43.523F enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/12289 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q15726066 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Iodocyclohexane enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
b821e67e-ea74-4b80-9c11-40040b3e8931 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
30a5b956-15dd-4d78-a161-480c4400b981 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
f9afa1f6-9bec-4288-8a26-21ccb3a45878 Environmental → Air → Indoor EF 3.1 kg 2
cb13722d-b1f8-4637-8e75-350c69cc97a9 Environmental → Air → Long-term EF 3.1 kg 0
9a0305f1-89be-41b0-97e7-90961d71edff Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
9066f908-8ff9-449c-a117-a6d43249a63b Environmental → Air → Unknown EF 3.1 kg 2
ed6d02f4-0ae0-4a38-bf54-057caf8bc6af Environmental → Ground → Agricultural EF 3.1 kg 2
6d0448fb-bf4e-4fb3-9ec1-4ee101b3d4a0 Environmental → Ground → Non-agricultural EF 3.1 kg 2
44fd0cdc-c23a-4def-b96c-a642c9d9d3db Environmental → Ground → Unknown EF 3.1 kg 2
2440b962-b9ce-47f7-a805-2aeab50d3c20 Environmental → Water → Long-term EF 3.1 kg 0
1cb2a119-fcfe-4e00-865a-367743b6094c Environmental → Water → Ocean EF 3.1 kg 2
bc546b70-0f53-46e0-a081-1287e4440418 Environmental → Water → Surface water EF 3.1 kg 2
075b07c3-3b3a-404b-82c4-3adef9c85d57 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-fd0f0ef13b546762",
  "prefLabel": [
    {
      "@value": "Iodocyclohexane",
      "@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": "Cyclohexane, iodo-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:626-62-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=626-62-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Cyclohexyl iodide",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=626-62-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
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      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C6H11I"
      ],
      "attested_by": {
        "C6H11I": [
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          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
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          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
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        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
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        "FUCOMWZKWIEKRK-UHFFFAOYSA-N"
      ],
      "attested_by": {
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      "rdfs:label": "InChIKey",
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          "prov:hadPrimarySource": [
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      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
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      "rdfs:label": "SMILES",
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      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
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          "prov:hadPrimarySource": [
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          ]
        },
        {
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          "prov:hadPrimarySource": [
            "IC1CCCCC1"
          ]
        }
      ],
      "attested_by": {
        "IC1CCCCC1": [
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          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C6H11I/c7-6-4-2-1-3-5-6/h6H,1-5H2"
      ],
      "provenance": [
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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
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      ],
      "attested_by": {
        "InChI=1S/C6H11I/c7-6-4-2-1-3-5-6/h6H,1-5H2": [
          "opsin_iupac",
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        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "Iodocyclohexane"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ]
      },
      "attested_by": {
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          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
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      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C1CCC(CC1)I"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "IC1CCCCC1"
          ]
        }
      ],
      "attested_by": {
        "210.058": [
          "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": [
        209.990548
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
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        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "IC1CCCCC1"
          ]
        }
      ],
      "attested_by": {
        "209.990548": [
          "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=J43.523F",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:12289;CAS:626-62-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[626-62-0]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.009.962",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[626-62-0]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=626-62-0",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[626-62-0]"
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    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID3060821",
      "provenance": {
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        "prov:hadPrimarySource": [
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        "prov:wasDerivedFrom": "pubchem.identifiers[626-62-0]"
      }
    },
    {
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[626-62-0]"
      }
    },
    {
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      "provenance": {
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    },
    {
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      "provenance": {
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        "prov:wasDerivedFrom": "pubchem.by_cas[626-62-0]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q15726066",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[626-62-0]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "075b07c3-3b3a-404b-82c4-3adef9c85d57",
    "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": [
        "626-62-0"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=626-62-0"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
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        }
      ],
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "cas_numbers"
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    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
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      ],
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "ec_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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