Consensus flow list

Identity

Type
NeutralMolecule
CAS
111-83-1
EC
203-912-9
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 1-bromooctane

Alternative labels

5

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string VMKOFRJSULQZRM-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C8H17Br/c1-2-3-4-5-6-7-8-9/h2-8H2,1H3
IUPAC name chemrof:IUPAC_name 1-bromooctane
Molecular formula chemrof:molecular_formula C8H17Br
Molecular mass chemrof:molecular_mass 193.128
Monoisotopic mass chemrof:monoisotopic_mass 192.051363
SMILES string chemrof:smiles_string CCCCCCCCBr

Known URLs

9

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=111-83-1 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.003.557 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID3021938 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=9821 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL156047 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/Q382HPC6LC enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.989E enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/8140 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q161587 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
793b1754-78e8-4a2e-b119-372829803013 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
e66761cf-3241-43cf-b7ea-e8dface3b5a6 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
8450295b-44bf-42fd-b589-8582a76fe6d4 Environmental → Air → Indoor EF 3.1 kg 2
5cbb3ec9-058c-4724-81e3-9ce7c9235ae8 Environmental → Air → Long-term EF 3.1 kg 0
23da42ef-b3b3-4804-8704-decae12c3953 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
c52a5620-af07-40d3-8446-1dc1dead5d41 Environmental → Air → Unknown EF 3.1 kg 2
42554951-1fe0-48f7-8ef8-5713a4a13d67 Environmental → Ground → Agricultural EF 3.1 kg 2
a65499f4-10b0-4c2e-a8d2-5ddc374b1ef8 Environmental → Ground → Non-agricultural EF 3.1 kg 2
8eec2f40-653d-4d70-8009-28f3a2ed9dd3 Environmental → Ground → Unknown EF 3.1 kg 2
1d68babb-930a-4de5-8f87-6c34157603b8 Environmental → Water → Long-term EF 3.1 kg 0
57baf91a-d3b8-4330-807a-50c5bdf5a679 Environmental → Water → Ocean EF 3.1 kg 2
549bc4a6-2fd1-40f4-9ea4-be064ced1eec Environmental → Water → Surface water EF 3.1 kg 2
60878b7c-f8a1-4608-970c-4ed1e20f8ac8 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-08d7c69510a6ee5f",
  "prefLabel": [
    {
      "@value": "1-bromooctane",
      "@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-Octylbromide",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:111-83-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=111-83-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "8-Bromooctane",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:111-83-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=111-83-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "n-Octyl bromide",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:111-83-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=111-83-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Octane, 1-bromo-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:111-83-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=111-83-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Octyl bromide",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:111-83-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=111-83-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C8H17Br"
      ],
      "attested_by": {
        "C8H17Br": [
          "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:8140"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCBr"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "VMKOFRJSULQZRM-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "VMKOFRJSULQZRM-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": [
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          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCBr"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CCCCCCCCBr"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "1-bromooctane"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCBr"
          ]
        }
      ],
      "attested_by": {
        "CCCCCCCCBr": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C8H17Br/c1-2-3-4-5-6-7-8-9/h2-8H2,1H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "1-bromooctane"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCBr"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C8H17Br/c1-2-3-4-5-6-7-8-9/h2-8H2,1H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "1-bromooctane"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "1-bromooctane"
        ]
      },
      "attested_by": {
        "1-bromooctane": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        193.128
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCBr"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCBr"
          ]
        }
      ],
      "attested_by": {
        "193.128": [
          "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": [
        192.051363
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCBr"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCBr"
          ]
        }
      ],
      "attested_by": {
        "192.051363": [
          "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=J1.989E",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[111-83-1]"
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        "prov:wasDerivedFrom": "pubchem.identifiers[111-83-1]"
      }
    },
    {
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      "provenance": {
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        "prov:hadPrimarySource": [
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        "prov:wasDerivedFrom": "cas_numbers"
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    },
    {
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    },
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    {
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    },
    {
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      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[111-83-1]"
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    },
    {
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        "prov:wasDerivedFrom": "pubchem.identifiers[111-83-1]"
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    },
    {
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  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "1d68babb-930a-4de5-8f87-6c34157603b8",
    "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"
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  },
  "classifications": {
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        "111-83-1"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=111-83-1"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
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      "provenance": {
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        "prov:wasDerivedFrom": "ec_numbers"
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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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