Consensus flow list

Identity

Type
Neutral molecule
CAS
623-00-7
EC
210-764-9
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 4-bromobenzonitrile

Alternative labels

16

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string HQSCPPCMBMFJJN-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C7H4BrN/c8-7-3-1-6(5-9)2-4-7/h1-4H
IUPAC name chemrof:IUPAC_name 4-bromobenzonitrile
Molecular formula chemrof:molecular_formula C7H4BrN
Molecular mass chemrof:molecular_mass 182.02
Monoisotopic mass chemrof:monoisotopic_mass 180.952711
SMILES string chemrof:smiles_string N#Cc1ccc(Br)cc1

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=623-00-7 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.009.787 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID60211352 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=3978 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3248210 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/32L8XG37J4 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J42.017D enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/12162 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q63408716 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
c88b76c4-d623-4918-a36a-8612ef772f96 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
94ce9a90-c049-4f84-b0ff-46006894d36e Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
73875b19-efc2-48f1-8316-52ff37119546 Environmental → Air → Indoor EF 3.1 kg 2
47ba4d9d-3f75-4365-80c3-ac6109d0b6be Environmental → Air → Long-term EF 3.1 kg 0
bb475648-4926-4edc-9468-899b19c4af1c Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
6f84d5bd-98f8-47b2-826e-b75f5f9f13e0 Environmental → Air → Unknown EF 3.1 kg 2
a1e5f8b8-e04e-4754-9a35-eb619b28a9fb Environmental → Ground → Agricultural EF 3.1 kg 2
5d63a160-f74c-4973-b414-651a4cf45448 Environmental → Ground → Non-agricultural EF 3.1 kg 2
0f6b6318-1c44-479c-bbfa-398a8b68e154 Environmental → Ground → Unknown EF 3.1 kg 2
9b10ae7a-0e38-43df-94f1-c75cc0ae8837 Environmental → Water → Long-term EF 3.1 kg 0
2d34d278-a813-4be7-bcab-c5e25b8663b4 Environmental → Water → Ocean EF 3.1 kg 2
0579c48c-547b-4057-a720-452c98bf1663 Environmental → Water → Surface water EF 3.1 kg 2
532b171f-aea7-40e2-bc31-460bbe841d29 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-1964bb7f8d31abc2",
  "prefLabel": [
    {
      "@value": "4-bromobenzonitrile",
      "@language": "en",
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        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "1-Bromo-4-benzonitrile",
      "@language": "en",
      "@lang": "en",
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    },
    {
      "@value": "1-Bromo-4-cyanobenzene",
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    },
    {
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        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "623-00-7"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=623-00-7"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=623-00-7"
        }
      ],
      "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": [
        "210-764-9"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=210-764-9"
      ],
      "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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