Consensus flow list

Identity

Type
NeutralMolecule
CAS
35691-65-7
EC
252-681-0
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for 1,2-dibromo-2,4-dicyanobutane

Alternative labels

17

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string DHVLDKHFGIVEIP-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C6H6Br2N2/c7-4-6(8,5-10)2-1-3-9/h1-2,4H2
IUPAC name chemrof:IUPAC_name 1,2-dibromo-2,4-dicyanobutane
Molecular formula chemrof:molecular_formula C6H6Br2N2
Molecular mass chemrof:molecular_mass 265.936
Monoisotopic mass chemrof:monoisotopic_mass 263.88977, 263.889772
SMILES string chemrof:smiles_string N#CCCC(Br)(C#N)CBr

Known URLs

35

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=35691-65-7 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:62823 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.047.877 enrich_references.pubchem_identifier_url
chemicalsafety.ilo.org https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=1546 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID3024944 enrich_references.pubchem_identifier_url
drugbank.ca https://www.drugbank.ca/drugs/DB14199 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3188084 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/YX089CPS05 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J60.889K enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=62445 enrich_references.pubchem_identifier_url
patent patent:CN101595876 enrich_references.chebi_xrefs
patent patent:CN101595879 enrich_references.chebi_xrefs
patent patent:CN101617668 enrich_references.chebi_xrefs
patent patent:CN101642109 enrich_references.chebi_xrefs
patent patent:EP1188377 enrich_references.chebi_xrefs
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL3188084 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/61948 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#3261 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/19321115 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/19426617 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/19457305 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/19470301 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/19883218 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/20233547 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/20940038 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21144344 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21317857 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21325848 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21332463 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21569742 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21616561 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/29079364 enrich_references.chebi_xrefs
reaxys reaxys:1930600 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q1972088 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Methyldibromo_glutaronitrile enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
3e4d298f-6556-11dd-ad8b-0800200c9a66 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
4d9a8790-3ddd-11dd-9652-0050c2490048 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
3080ae84-190b-44b0-8f66-aabaa19f33fc Environmental → Air → Indoor EF 3.1 kg 2
4d9a8790-3ddd-11dd-9651-0050c2490048 Environmental → Air → Long-term EF 3.1 kg 0
4d9a8790-3ddd-11dd-9653-0050c2490048 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
4d9a8790-3ddd-11dd-9650-0050c2490048 Environmental → Air → Unknown EF 3.1 kg 2
4d9a8790-3ddd-11dd-964e-0050c2490048 Environmental → Ground → Agricultural EF 3.1 kg 2
fe0acd60-3ddc-11dd-9ed7-0050c2490048 Environmental → Ground → Non-agricultural EF 3.1 kg 2
4d9a8790-3ddd-11dd-964f-0050c2490048 Environmental → Ground → Unknown EF 3.1 kg 2
fe0acd60-3ddc-11dd-9ed5-0050c2490048 Environmental → Water → Long-term EF 3.1 kg 0
fe0acd60-3ddc-11dd-9ed8-0050c2490048 Environmental → Water → Ocean EF 3.1 kg 2
4d9a8790-3ddd-11dd-9654-0050c2490048 Environmental → Water → Surface water EF 3.1 kg 2
fe0acd60-3ddc-11dd-9ed6-0050c2490048 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-a2e664df736b1bab",
  "prefLabel": [
    {
      "@value": "1,2-dibromo-2,4-dicyanobutane",
      "@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-Bromo-1-(bromomethyl)-1,3-propanedicarbonitrile",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_62823"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "2-Bromo-2-(bromomethyl)glutaronitrile",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_62823"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "2-bromo-2-(bromomethyl)pentanedinitrile",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "2-Bromo-2-bromomethylglutaronitrile",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "http://purl.obolibrary.org/obo/CHEBI_62823"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "BBMG",
      "@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=35691-65-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Bromothalonil",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "http://purl.obolibrary.org/obo/CHEBI_62823"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Cosmoguard",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "DBDCB",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "MDBGN",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "EF 3.1",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "MDGN",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Methyldibromo glutaronitrile",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Methyldibromoglutaronitrile",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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          "http://purl.obolibrary.org/obo/CHEBI_62823"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Pentanedinitrile, 2-bromo-2-(bromomethyl)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=35691-65-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Tektamer",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "https://commonchemistry.cas.org/detail?cas_rn=35691-65-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Tektamer 38",
      "@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=35691-65-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Tektamer 38AD",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Tuopai DM 01",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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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": [
        "C6H6Br2N2"
      ],
      "attested_by": {
        "C6H6Br2N2": [
          "enrich_references.chebi_semantic",
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "N#CCCC(Br)(C#N)CBr"
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        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
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      ],
      "provenance": [
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          "prov:hadPrimarySource": [
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        },
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      ],
      "attested_by": {
        "N#CCCC(Br)(C#N)CBr": [
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    },
    "https://w3id.org/chemrof/inchi2d_string": {
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      "rdfs:label": "InChI",
      "@value": [
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      ],
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      "attested_by": {
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    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "DHVLDKHFGIVEIP-UHFFFAOYSA-N"
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      "rdfs:label": "InChIKey",
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        {
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          "prov:hadPrimarySource": [
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    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "@value": [
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      ],
      "attested_by": {
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      },
      "rdfs:label": "Molecular mass",
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          "prov:hadPrimarySource": [
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      ]
    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
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      "@value": [
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      "attested_by": {
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      "rdfs:label": "Monoisotopic mass",
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        },
        {
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          "prov:hadPrimarySource": [
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          ]
        },
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ]
        }
      ]
    },
    "https://w3id.org/chemrof/elemental_charge": {
      "@id": "https://w3id.org/chemrof/elemental_charge",
      "@value": [
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      "attested_by": {
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        "prov:wasDerivedFrom": "chebi.basic_property_values.charge"
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
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      "rdfs:label": "IUPAC name",
      "@value": [
        "1,2-dibromo-2,4-dicyanobutane"
      ],
      "provenance": {
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