Brightway Flows 1.0
GitHub

Cyclododecanol

fo-ca15700f67ef8add

Identity

Type
Neutral molecule
CAS
1724-39-6
EC
217-031-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for Cyclododecanol

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string SFVWPXMPRCIVOK-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C12H24O/c13-12-10-8-6-4-2-1-3-5-7-9-11-12/h12-13H,1-11H2
IUPAC name chemrof:IUPAC_name Cyclododecanol
Molecular formula chemrof:molecular_formula C12H24O
Molecular mass chemrof:molecular_mass 184.323
Monoisotopic mass chemrof:monoisotopic_mass 184.182715
SMILES string chemrof:smiles_string OC1CCCCCCCCCCC1

Known URLs

10

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=1724-39-6 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.015.483 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID1027429 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=524960 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1872732 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/0Z645Y4JTS enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J46.185G enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=125217 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/15595 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q2648566 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
be63ae54-10c7-4cfa-89a7-a063c47918f5 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
b6481d0d-c1d2-4726-82f0-b0d6325cb65d Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
3d9ffc5a-b58d-4b97-9a0a-181f8f72dc19 Environmental → Air → Indoor EF 3.1 kg 4
cff8ede8-47e5-4309-b076-d925c4b8a647 Environmental → Air → Long-term EF 3.1 kg 0
f817e1ec-4154-45da-adde-3aed614b572e Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
f0806b52-9114-48ca-adb4-ff766d860355 Environmental → Air → Unknown EF 3.1 kg 4
2fa2947b-35a9-4992-9137-3703a226fe93 Environmental → Ground → Agricultural EF 3.1 kg 4
509c5926-10db-4b38-a5fa-8b9dd9ba3d83 Environmental → Ground → Non-agricultural EF 3.1 kg 4
e12eb918-5985-429e-ad9e-6d3ae9856bb6 Environmental → Ground → Unknown EF 3.1 kg 4
ce130718-98f1-4746-9f1a-53bc00769007 Environmental → Water → Long-term EF 3.1 kg 0
cf96dd8e-181d-4368-870d-7eef312bec51 Environmental → Water → Ocean EF 3.1 kg 4
fb9fff8d-0d3e-4d94-a957-45267e8604fd Environmental → Water → Surface water EF 3.1 kg 4
1f6cafff-569e-4673-8c33-e265b5e1fbfc Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-ca15700f67ef8add",
  "prefLabel": [
    {
      "@value": "Cyclododecanol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C12H24O"
      ],
      "attested_by": {
        "C12H24O": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CID:15595"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "OC1CCCCCCCCCCC1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "SFVWPXMPRCIVOK-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "SFVWPXMPRCIVOK-UHFFFAOYSA-N": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CID:15595"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "OC1CCCCCCCCCCC1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "OC1CCCCCCCCCCC1"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "Cyclododecanol"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "OC1CCCCCCCCCCC1"
          ]
        }
      ],
      "attested_by": {
        "OC1CCCCCCCCCCC1": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C12H24O/c13-12-10-8-6-4-2-1-3-5-7-9-11-12/h12-13H,1-11H2"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "Cyclododecanol"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "OC1CCCCCCCCCCC1"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C12H24O/c13-12-10-8-6-4-2-1-3-5-7-9-11-12/h12-13H,1-11H2": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "Cyclododecanol"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "Cyclododecanol"
        ]
      },
      "attested_by": {
        "Cyclododecanol": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        184.323
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "C1CCCCCC(CCCCC1)O"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "OC1CCCCCCCCCCC1"
          ]
        }
      ],
      "attested_by": {
        "184.323": [
          "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": [
        184.182715
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "C1CCCCCC(CCCCC1)O"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "OC1CCCCCCCCCCC1"
          ]
        }
      ],
      "attested_by": {
        "184.182715": [
          "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=J46.185G",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:15595;CAS:1724-39-6"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[1724-39-6]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.015.483",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:15595;CAS:1724-39-6"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[1724-39-6]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=1724-39-6",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "1724-39-6"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID1027429",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:15595;CAS:1724-39-6"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[1724-39-6]"
      }
    },
    {
      "@id": "https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=524960",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:15595;CAS:1724-39-6"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[1724-39-6]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/0Z645Y4JTS",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:15595;CAS:1724-39-6"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[1724-39-6]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/15595",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:15595;CAS:1724-39-6"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[1724-39-6]"
      }
    },
    {
      "@id": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1872732",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:15595;CAS:1724-39-6"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[1724-39-6]"
      }
    },
    {
      "@id": "https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=125217",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:15595;CAS:1724-39-6"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[1724-39-6]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q2648566",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:15595;CAS:1724-39-6"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[1724-39-6]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "1f6cafff-569e-4673-8c33-e265b5e1fbfc",
    "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": "brightway-flows",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "1724-39-6"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=1724-39-6"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=1724-39-6"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "217-031-2"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=217-031-2"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "brightway-flows",
        "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"
  ]
}

Something wrong here?

You do not need to run a build or clone anything. Name the record and say what your evidence is; the measurement is done for you. How contributing works

Keyboard

?
Show or hide this map
/
Focus search
Esc
Close