Cyclododecane

Property	Value
InChI2D key string chemrof:inchi2d_key_string	DDTBPAQBQHZRDW-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string	InChI=1S/C12H24/c1-2-4-6-8-10-12-11-9-7-5-3-1/h1-12H2
IUPAC name chemrof:IUPAC_name	Cyclododecane
Molecular formula chemrof:molecular_formula	C12H24
Molecular mass chemrof:molecular_mass	168.324
Monoisotopic mass chemrof:monoisotopic_mass	168.187801
SMILES string chemrof:smiles_string	C1CCCCCCCCCCC1

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=294-62-2	enrich_references.pubchem_identifier_url
chem.echa.europa.eu	https://chem.echa.europa.eu/100.005.486	enrich_references.pubchem_identifier_url
comptox.epa.gov	https://comptox.epa.gov/dashboard/DTXSID9021552	enrich_references.pubchem_identifier_url
ebi.ac.uk	https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3185808	enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov	https://gsrs.ncats.nih.gov/ginas/app/beta/substances/97CN13ZD83	enrich_references.pubchem_identifier_url
HMDB	https://hmdb.ca/metabolites/HMDB0302505	enrich_references.pubchem_identifier_url
jglobal.jst.go.jp	http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J43.296B	enrich_references.pubchem_identifier_url
metabolomicsworkbench.org	https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=130646	enrich_references.pubchem_identifier_url
PubChem	https://pubchem.ncbi.nlm.nih.gov/compound/9268	enrich_references.pubchem_compound
rxnav.nlm.nih.gov	https://rxnav.nlm.nih.gov/id/rxnorm/2557361	enrich_references.pubchem_identifier_url
Wikidata	https://www.wikidata.org/wiki/Q118040	enrich_references.pubchem_identifier_url
Wikipedia	https://en.wikipedia.org/wiki/Cyclododecane	enrich_references.pubchem_identifier_url

Flow	Context	Source	Unit	CFs
9e431df7-138b-40d2-af83-96a28f1e975f	Environmental → Air → Aircraft cruise height	EF 3.1	kg	4
bfc1f6e0-7654-4e58-888d-46f4ee4984b1	Environmental → Air → Ground level → Urban (>1000 people/square mile)	EF 3.1	kg	4
d4c39cf6-fcdc-45a8-bc16-0a0e13b55aac	Environmental → Air → Indoor	EF 3.1	kg	4
c3f9ccf1-5f32-40e4-96a9-f02e5817d777	Environmental → Air → Long-term	EF 3.1	kg	0
7493f96e-be5b-4be4-a727-f6e693128dc1	Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile)	EF 3.1	kg	4
f0f82d55-5d50-4121-8101-dd0657aed869	Environmental → Air → Unknown	EF 3.1	kg	4
8b5057e1-75fb-4339-bd19-00acd6a0c9f3	Environmental → Ground → Agricultural	EF 3.1	kg	4
65ab85fc-0d8f-42ce-b1fe-de685787941e	Environmental → Ground → Non-agricultural	EF 3.1	kg	4
45c4b5c7-6db7-4732-a674-c43d4fe69a41	Environmental → Ground → Unknown	EF 3.1	kg	4
18d5eadb-8084-49de-b1b1-648710d0328b	Environmental → Water → Long-term	EF 3.1	kg	0
6bb1aedd-cab2-44f9-a2d1-8b275f08d081	Environmental → Water → Ocean	EF 3.1	kg	4
b3bbd83c-9b9f-494f-893b-0f02feed4c30	Environmental → Water → Surface water	EF 3.1	kg	4
a3c2caa3-1427-4f6b-9f49-e54e4ff714c4	Environmental → Water → Unknown	EF 3.1	kg	4

Everything that changed this substance (54 changes)

Open the changes page

Flow object JSON

{
  "flow_object_id": "fo-8d8a179518231c20",
  "prefLabel": [
    {
      "@value": "Cyclododecane",
      "@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": [
        "C12H24"
      ],
      "attested_by": {
        "C12H24": [
          "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:9268"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "C1CCCCCCCCCCC1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "DDTBPAQBQHZRDW-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "DDTBPAQBQHZRDW-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:9268"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "C1CCCCCCCCCCC1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "C1CCCCCCCCCCC1"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "Cyclododecane"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "C1CCCCCCCCCCC1"
          ]
        }
      ],
      "attested_by": {
        "C1CCCCCCCCCCC1": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C12H24/c1-2-4-6-8-10-12-11-9-7-5-3-1/h1-12H2"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "Cyclododecane"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "C1CCCCCCCCCCC1"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C12H24/c1-2-4-6-8-10-12-11-9-7-5-3-1/h1-12H2": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "Cyclododecane"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "Cyclododecane"
        ]
      },
      "attested_by": {
        "Cyclododecane": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        168.324
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "C1CCCCCCCCCCC1"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "C1CCCCCCCCCCC1"
          ]
        }
      ],
      "attested_by": {
        "168.324": [
          "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": [
        168.187801
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "C1CCCCCCCCCCC1"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "C1CCCCCCCCCCC1"
          ]
        }
      ],
      "attested_by": {
        "168.187801": [
          "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=J43.296B",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:9268;CAS:294-62-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[294-62-2]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.005.486",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:9268;CAS:294-62-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[294-62-2]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=294-62-2",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:9268;CAS:294-62-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[294-62-2]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID9021552",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:9268;CAS:294-62-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[294-62-2]"
      }
    },
    {
      "@id": "https://en.wikipedia.org/wiki/Cyclododecane",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:9268;CAS:294-62-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[294-62-2]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/97CN13ZD83",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:9268;CAS:294-62-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[294-62-2]"
      }
    },
    {
      "@id": "https://hmdb.ca/metabolites/HMDB0302505",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:9268;CAS:294-62-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[294-62-2]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/9268",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:9268;CAS:294-62-2"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[294-62-2]"
      }
    },
    {
      "@id": "https://rxnav.nlm.nih.gov/id/rxnorm/2557361",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:9268;CAS:294-62-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[294-62-2]"
      }
    },
    {
      "@id": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3185808",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:9268;CAS:294-62-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[294-62-2]"
      }
    },
    {
      "@id": "https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=130646",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:9268;CAS:294-62-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[294-62-2]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q118040",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:9268;CAS:294-62-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[294-62-2]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "18d5eadb-8084-49de-b1b1-648710d0328b",
    "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": [
        "294-62-2"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=294-62-2"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=294-62-2"
        }
      ],
      "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": [
        "206-033-9"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=206-033-9"
      ],
      "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"
  ]
}

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

Cyclododecane

Identity

Structure

Properties

Known URLs

Elementary flows

History

Full record

Something wrong here?

Keyboard