Consensus flow list

Identity

Type
NeutralMolecule
CAS
27753-52-2
EC
248-637-5
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for Nonabromo-1,1'-biphenyl

Alternative labels

5

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string LWICCBMIAPTSTO-UHFFFAOYSA-N, QLERKXRXNDBTDM-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C12HBr9/c13-3-1-2(5(14)9(18)6(3)15)4-7(16)10(19)12(21)11(20)8(4)17/h1H
IUPAC name chemrof:IUPAC_name Nonabromo-1,1'-biphenyl
Molecular formula chemrof:molecular_formula C12HBr9
SMILES string chemrof:smiles_string Brc1cc(-c2c(Br)c(Br)c(Br)c(Br)c2Br)c(Br)c(Br)c1Br

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=27753-52-2 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.044.200 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID40873533 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/30D27AGQ16 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/34004 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27255943 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
369e96c4-0bbb-4ef5-9e8f-258ac83f7efe Environmental → Air → Aircraft cruise height EF 3.1 kg 2
1b75e108-6da0-4649-bfec-d8702cb7828a Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
d5ec217c-121e-4ddd-affc-27489f49c3fc Environmental → Air → Indoor EF 3.1 kg 2
010b2f24-d5cf-44a9-b637-98f48c76ee30 Environmental → Air → Long-term EF 3.1 kg 0
d5182928-9555-4c1c-8ba8-cf21d001b9d8 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
35bbe3cb-9738-4b2e-b8c8-e25bc9a669c5 Environmental → Air → Unknown EF 3.1 kg 2
37cea445-c7d1-4ab5-a169-ccc9083e39b6 Environmental → Ground → Agricultural EF 3.1 kg 2
10f66e2b-a8dd-47b6-8db6-7c7a32537d58 Environmental → Ground → Non-agricultural EF 3.1 kg 2
556e094f-8020-4eb0-8361-787886127fa3 Environmental → Ground → Unknown EF 3.1 kg 2
5f067330-c09d-4818-b633-d6a7be8bf537 Environmental → Water → Long-term EF 3.1 kg 0
fe6dc885-b562-48b8-9c57-6c0b8c59149c Environmental → Water → Ocean EF 3.1 kg 2
fac3f4f6-7e74-473c-9f6e-b03bcf108a86 Environmental → Water → Surface water EF 3.1 kg 2
08d9bcbe-f891-4cc6-be05-89b8bcf2990a 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-d8e5f4e804d15952",
  "prefLabel": [
    {
      "@value": "Nonabromo-1,1'-biphenyl",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "1,1′-Biphenyl, nonabromo-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=27753-52-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Biphenyl, nonabromo-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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          "CAS:27753-52-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=27753-52-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Bromkal 80-9D",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "https://commonchemistry.cas.org/detail?cas_rn=27753-52-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Nonabromo-1,1′-biphenyl",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Nonabromobiphenyl",
      "@language": "en",
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        ],
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      }
    }
  ],
  "properties": {
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      "@value": [
        "C12HBr9"
      ],
      "attested_by": {
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          "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": [
            "Brc1cc(-c2c(Br)c(Br)c(Br)c(Br)c2Br)c(Br)c(Br)c1Br"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "LWICCBMIAPTSTO-UHFFFAOYSA-N",
        "QLERKXRXNDBTDM-UHFFFAOYSA-N"
      ],
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        ],
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      },
      "rdfs:label": "InChIKey",
      "provenance": [
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        },
        {
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          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "Brc1cc(-c2c(Br)c(Br)c(Br)c(Br)c2Br)c(Br)c(Br)c1Br"
      ],
      "provenance": [
        {
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          ]
        },
        {
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          "prov:hadPrimarySource": [
            "Brc1cc(-c2c(Br)c(Br)c(Br)c(Br)c2Br)c(Br)c(Br)c1Br"
          ]
        }
      ],
      "attested_by": {
        "Brc1cc(-c2c(Br)c(Br)c(Br)c(Br)c2Br)c(Br)c(Br)c1Br": [
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        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C12HBr9/c13-3-1-2(5(14)9(18)6(3)15)4-7(16)10(19)12(21)11(20)8(4)17/h1H"
      ],
      "provenance": [
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          "prov:hadPrimarySource": [
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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Brc1cc(-c2c(Br)c(Br)c(Br)c(Br)c2Br)c(Br)c(Br)c1Br"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C12HBr9/c13-3-1-2(5(14)9(18)6(3)15)4-7(16)10(19)12(21)11(20)8(4)17/h1H": [
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        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "Nonabromo-1,1'-biphenyl"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "Nonabromo-1,1'-biphenyl"
        ]
      },
      "attested_by": {
        "Nonabromo-1,1'-biphenyl": [
          "opsin_iupac"
        ]
      }
    }
  },
  "references": [
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      "@id": "https://chem.echa.europa.eu/100.044.200",
      "provenance": {
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        "prov:wasDerivedFrom": "pubchem.identifiers[27753-52-2]"
      }
    },
    {
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  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "010b2f24-d5cf-44a9-b637-98f48c76ee30",
    "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": {
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      "@value": [
        "27753-52-2"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=27753-52-2"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
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        }
      ],
      "provenance": {
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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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