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Bromoxynil Heptanoate

fo-51397c83f2237c63

Identity

Type
Neutral molecule
CAS
56634-95-8
EC
260-300-4
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for Bromoxynil Heptanoate

Alternative labels

2

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string BHZWBQPHPLFZSV-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C14H15Br2NO2/c1-2-3-4-5-6-13(18)19-14-11(15)7-10(9-17)8-12(14)16/h7-8H,2-6H2,1H3
IUPAC name chemrof:IUPAC_name 2,6-Dibromo-4-cyanophenyl heptanoate
Molecular formula chemrof:molecular_formula C14H15Br2NO2
Molecular mass chemrof:molecular_mass 389.087
Monoisotopic mass chemrof:monoisotopic_mass 386.946953
SMILES string chemrof:smiles_string CCCCCCC(=O)Oc1c(Br)cc(C#N)cc1Br

Known URLs

7

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=56634-95-8 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.054.801 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID8032592 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/EK18N93FQB enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J267.065H enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/62119 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q27889458 enrich_references.pubchem_identifier_url

Elementary flows

15
Flow Context Source Unit CFs
3e4d50a7-6556-11dd-ad8b-0800200c9a66 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
08a91e70-3ddc-11dd-9149-0050c2490048 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
ee6a0afe-1b03-4c32-be24-5ef04a7cc0b2 Environmental → Air → Indoor EF 3.1 kg 2
fe0acd60-3ddc-11dd-b19a-0050c2490048 Environmental → Air → Long-term EF 3.1 kg 0
08a91e70-3ddc-11dd-914a-0050c2490048 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
fe0acd60-3ddc-11dd-b199-0050c2490048 Environmental → Air → Unknown EF 3.1 kg 2
fe0acd60-3ddc-11dd-b197-0050c2490048 Environmental → Ground → Agricultural EF 3.1 kg 2
08a91e70-3ddc-11dd-914e-0050c2490048 Environmental → Ground → Non-agricultural EF 3.1 kg 2
445a6532550824b2b6232404789cb5dba06adb39 Environmental → Ground → Silvicultural ecoinvent algorithm addition kg 0
fe0acd60-3ddc-11dd-b198-0050c2490048 Environmental → Ground → Unknown EF 3.1 kg 2
08a91e70-3ddc-11dd-914c-0050c2490048 Environmental → Water → Long-term EF 3.1 kg 0
08a91e70-3ddc-11dd-914f-0050c2490048 Environmental → Water → Ocean EF 3.1 kg 2
08a91e70-3ddc-11dd-914b-0050c2490048 Environmental → Water → Surface water EF 3.1 kg 2
1becdb8ea44517ff68fd74de88d82106dfae8bdb Environmental → Water → Unconfined aquifer stepwise algorithm addition kg 0
08a91e70-3ddc-11dd-914d-0050c2490048 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-51397c83f2237c63",
  "prefLabel": [
    {
      "@value": "Bromoxynil Heptanoate",
      "@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": "2,6-Dibromo-4-cyanophenyl heptanoate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:56634-95-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=56634-95-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Heptanoic acid, 2,6-dibromo-4-cyanophenyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:56634-95-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=56634-95-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C14H15Br2NO2"
      ],
      "attested_by": {
        "C14H15Br2NO2": [
          "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:62119"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCC(=O)Oc1c(Br)cc(C#N)cc1Br"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "BHZWBQPHPLFZSV-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "BHZWBQPHPLFZSV-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": [
            "CCCCCCC(=O)Oc1c(Br)cc(C#N)cc1Br"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CCCCCCC(=O)Oc1c(Br)cc(C#N)cc1Br"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "2,6-Dibromo-4-cyanophenyl heptanoate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCC(=O)Oc1c(Br)cc(C#N)cc1Br"
          ]
        }
      ],
      "attested_by": {
        "CCCCCCC(=O)Oc1c(Br)cc(C#N)cc1Br": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C14H15Br2NO2/c1-2-3-4-5-6-13(18)19-14-11(15)7-10(9-17)8-12(14)16/h7-8H,2-6H2,1H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "2,6-Dibromo-4-cyanophenyl heptanoate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCC(=O)Oc1c(Br)cc(C#N)cc1Br"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C14H15Br2NO2/c1-2-3-4-5-6-13(18)19-14-11(15)7-10(9-17)8-12(14)16/h7-8H,2-6H2,1H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "2,6-Dibromo-4-cyanophenyl heptanoate"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "2,6-Dibromo-4-cyanophenyl heptanoate"
        ]
      },
      "attested_by": {
        "2,6-Dibromo-4-cyanophenyl heptanoate": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        389.087
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCC(=O)OC1=C(C=C(C=C1Br)C#N)Br"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCC(=O)Oc1c(Br)cc(C#N)cc1Br"
          ]
        }
      ],
      "attested_by": {
        "389.087": [
          "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": [
        386.946953
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCC(=O)OC1=C(C=C(C=C1Br)C#N)Br"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCC(=O)Oc1c(Br)cc(C#N)cc1Br"
          ]
        }
      ],
      "attested_by": {
        "386.946953": [
          "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=J267.065H",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:62119;CAS:56634-95-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[56634-95-8]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.054.801",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:62119;CAS:56634-95-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[56634-95-8]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=56634-95-8",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[56634-95-8]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID8032592",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[56634-95-8]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/EK18N93FQB",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:62119;CAS:56634-95-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[56634-95-8]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/62119",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:62119;CAS:56634-95-8"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[56634-95-8]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q27889458",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:62119;CAS:56634-95-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[56634-95-8]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "08a91e70-3ddc-11dd-9149-0050c2490048",
    "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": [
        "56634-95-8"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=56634-95-8"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=56634-95-8"
        }
      ],
      "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": [
        "260-300-4"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=260-300-4"
      ],
      "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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