Consensus flow list

Identity

Type
NeutralMolecule
CAS
18835-34-2
EC
242-616-4
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for Octacos-1-ene

Alternative labels

1

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string QEXZDYLACYKGOM-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C28H56/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3H,1,4-28H2,2H3
IUPAC name chemrof:IUPAC_name Octacos-1-ene
Molecular formula chemrof:molecular_formula C28H56
Molecular mass chemrof:molecular_mass 392.756
Monoisotopic mass chemrof:monoisotopic_mass 392.438202
SMILES string chemrof:smiles_string C=CCCCCCCCCCCCCCCCCCCCCCCCCCC

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=18835-34-2 enrich_references.pubchem_identifier_url
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=38888-69-6 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.038.727 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID8066426 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/VYD9Q3XP60 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J224.786K enrich_references.pubchem_identifier_url
lipidmaps.org https://lipidmaps.org/databases/lmsd/LMFA11000324 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=5022 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/87821 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27292099 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
d4a9bda4-8a79-48b0-964e-144d373c627a Environmental → Air → Aircraft cruise height EF 3.1 kg 4
e225f14c-35ee-4f1b-b080-6748f41bc5eb Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
fbb01822-b073-476e-8b2f-809f1d1f1f2a Environmental → Air → Indoor EF 3.1 kg 4
49c0064f-b08c-454f-9a48-7649952c5c25 Environmental → Air → Long-term EF 3.1 kg 0
6845660f-37f2-40f8-a178-b5d088cc9c7d Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
008c6b9d-a50c-4113-b2eb-660491ff3f59 Environmental → Air → Unknown EF 3.1 kg 4
c93d1cb8-7792-4e1e-b5d2-01b2dcc59d99 Environmental → Ground → Agricultural EF 3.1 kg 4
8f6c192a-f107-4e10-93f4-7f619e675c48 Environmental → Ground → Non-agricultural EF 3.1 kg 4
3dc8767d-a19d-4d3a-8927-68cc5bc6db09 Environmental → Ground → Unknown EF 3.1 kg 4
7d223ff3-9c48-4951-941c-9147aed719f8 Environmental → Water → Long-term EF 3.1 kg 0
990fb0f8-c6b8-4c5d-8ee8-287afe68ede4 Environmental → Water → Ocean EF 3.1 kg 4
feb7e37a-0ed2-4b45-8d8f-70d8d59ee2a2 Environmental → Water → Surface water EF 3.1 kg 4
53d53e42-e314-4d82-b8d0-d6ad7c3417f8 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-96a240771ef53619",
  "prefLabel": [
    {
      "@value": "Octacos-1-ene",
      "@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": "1-Octacosene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:18835-34-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=18835-34-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
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      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C28H56"
      ],
      "attested_by": {
        "C28H56": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C=CCCCCCCCCCCCCCCCCCCCCCCCCCC"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "QEXZDYLACYKGOM-UHFFFAOYSA-N"
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      "attested_by": {
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      "rdfs:label": "InChIKey",
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        {
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          ]
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      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
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      "rdfs:label": "SMILES",
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      ],
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      ],
      "attested_by": {
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        ]
      }
    },
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      ],
      "provenance": [
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            "Octacos-1-ene"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C=CCCCCCCCCCCCCCCCCCCCCCCCCCC"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C28H56/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3H,1,4-28H2,2H3": [
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        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
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      "rdfs:label": "IUPAC name",
      "@value": [
        "Octacos-1-ene"
      ],
      "provenance": {
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        ]
      },
      "attested_by": {
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        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
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      "rdfs:label": "Molecular mass",
      "@value": [
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      ],
      "provenance": [
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCCCCCCCCCCCCCCCCCCCC=C"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C=CCCCCCCCCCCCCCCCCCCCCCCCCCC"
          ]
        }
      ],
      "attested_by": {
        "392.756": [
          "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": [
        392.438202
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCCCCCCCCCCCCCCCCCCCC=C"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C=CCCCCCCCCCCCCCCCCCCCCCCCCCC"
          ]
        }
      ],
      "attested_by": {
        "392.438202": [
          "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=J224.786K",
      "provenance": {
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        ],
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        "prov:wasDerivedFrom": "pubchem.identifiers[18835-34-2]"
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    },
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  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "008c6b9d-a50c-4113-b2eb-660491ff3f59",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
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      ],
      "provenance": {
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  },
  "classifications": {
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      ],
      "rdfs:seeAlso": [
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      "http://www.w3.org/2004/02/skos/core#exactMatch": [
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  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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