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1,3-dibromobutane

fo-e5ee7fa30960c1c4

Identity

Type
Neutral molecule
CAS
107-80-2
EC
203-520-8
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 1,3-dibromobutane

Alternative labels

2

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string XZNGUVQDFJHPLU-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C4H8Br2/c1-4(6)2-3-5/h4H,2-3H2,1H3
IUPAC name chemrof:IUPAC_name 1,3-dibromobutane
Molecular formula chemrof:molecular_formula C4H8Br2
Molecular mass chemrof:molecular_mass 215.916
Monoisotopic mass chemrof:monoisotopic_mass 213.899274
SMILES string chemrof:smiles_string CC(Br)CCBr

Known URLs

6

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=107-80-2 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.003.201 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID30870455 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J4.065G enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/7889 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q72463995 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
d13fa05a-ee4d-4482-8932-6b7a21fadad2 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
1a598e43-624d-47f9-b8be-abdd66dc52be Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
0e705c49-71f2-425f-81b2-7d8dcd1d5176 Environmental → Air → Indoor EF 3.1 kg 2
880d2580-7117-4f93-a343-176af172e806 Environmental → Air → Long-term EF 3.1 kg 0
c2535ab2-fec8-403e-9095-cde983a42903 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
c76ef5e6-667d-4da4-9260-0783873d7d5f Environmental → Air → Unknown EF 3.1 kg 2
c4a2537f-6127-4f09-a7c7-18966a9d2250 Environmental → Ground → Agricultural EF 3.1 kg 2
e94a05f5-577c-4afa-a762-3cb07f54b4bf Environmental → Ground → Non-agricultural EF 3.1 kg 2
106a373d-dd3d-453c-8ae8-a4c65b701f1c Environmental → Ground → Unknown EF 3.1 kg 2
8ef81e6d-58d5-419e-a88a-2725d52f84e7 Environmental → Water → Long-term EF 3.1 kg 0
87182cd9-be27-4861-a0ad-5c576e954122 Environmental → Water → Ocean EF 3.1 kg 2
75df1648-f45e-4e85-af16-e6d6138d3acd Environmental → Water → Surface water EF 3.1 kg 2
38af33c2-14c3-4772-bea0-f25dc761145e Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-e5ee7fa30960c1c4",
  "prefLabel": [
    {
      "@value": "1,3-dibromobutane",
      "@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": "(±)-1,3-Dibromobutane",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=107-80-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Butane, 1,3-dibromo-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C4H8Br2"
      ],
      "attested_by": {
        "C4H8Br2": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
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          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(Br)CCBr"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "XZNGUVQDFJHPLU-UHFFFAOYSA-N"
      ],
      "attested_by": {
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      },
      "rdfs:label": "InChIKey",
      "provenance": [
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          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(Br)CCBr"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CC(Br)CCBr"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(Br)CCBr"
          ]
        }
      ],
      "attested_by": {
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          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C4H8Br2/c1-4(6)2-3-5/h4H,2-3H2,1H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "1,3-dibromobutane"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(Br)CCBr"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C4H8Br2/c1-4(6)2-3-5/h4H,2-3H2,1H3": [
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        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "1,3-dibromobutane"
      ],
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "1,3-dibromobutane"
        ]
      },
      "attested_by": {
        "1,3-dibromobutane": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        215.916
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(CCBr)Br"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(Br)CCBr"
          ]
        }
      ],
      "attested_by": {
        "215.916": [
          "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": [
        213.899274
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(CCBr)Br"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(Br)CCBr"
          ]
        }
      ],
      "attested_by": {
        "213.899274": [
          "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=J4.065G",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:7889;CAS:107-80-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[107-80-2]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.003.201",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
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        "prov:hadPrimarySource": [
          "CID:7889;CAS:107-80-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[107-80-2]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=107-80-2",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:7889;CAS:107-80-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[107-80-2]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID30870455",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[107-80-2]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/7889",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:7889;CAS:107-80-2"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[107-80-2]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q72463995",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "CID:7889;CAS:107-80-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[107-80-2]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "0e705c49-71f2-425f-81b2-7d8dcd1d5176",
    "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": [
        "107-80-2"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=107-80-2"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=107-80-2"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "203-520-8"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=203-520-8"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "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"
  ]
}

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