Consensus flow list

Identity

Type
Neutral molecule
CAS
94050-52-9
EC
618-995-0
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for Flucycloxuron,(e)-isomer

This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Alternative labels

4

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string PCKNFPQPGUWFHO-UQRQXUALSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C25H20ClF2N3O3/c26-18-10-8-17(9-11-18)23(16-6-7-16)31-34-14-15-4-12-19(13-5-15)29-25(33)30-24(32)22-20(27)2-1-3-21(22)28/h1-5,8-13,16H,6-7,14H2,(H2,29,30,32,33)/b31-23+
Isomeric SMILES string chemrof:isomeric_smiles_string O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(CO/N=C(/c2ccc(Cl)cc2)C2CC2)cc1
IUPAC name chemrof:IUPAC_name N-[[[4-[[[(E)-[(4-Chlorophenyl)cyclopropylmethylene]amino]oxy]methyl]phenyl]amino]carbonyl]-2,6-difluorobenzamide
Molecular formula chemrof:molecular_formula C25H20ClF2N3O3
Molecular mass chemrof:molecular_mass 483.902
Monoisotopic mass chemrof:monoisotopic_mass 483.116126
SMILES string chemrof:smiles_string O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(CON=C(c2ccc(Cl)cc2)C2CC2)cc1

Known URLs

11

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=94050-52-9 enrich_references.pubchem_identifier_url
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:39376 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.112.819 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID4058497 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL226430 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/V8H544MV3H enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.539.705E enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J494.144F enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=56272 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/6537963 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27119839 enrich_references.pubchem_identifier_url

Elementary flows

14
Flow Context Source Unit CFs
3b4541e3-be2e-48c6-89f5-f14c14288af2 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
a21c768d-be30-40c0-bb10-c280eeee0ac3 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
caaaee3b-2b10-4b4d-8b2e-1c4c4cebe5ca Environmental → Air → Indoor EF 3.1 kg 2
c48401b5-7321-416a-b466-53092c0ba663 Environmental → Air → Long-term EF 3.1 kg 0
5c4d8c7b-96bb-44d6-821a-79676e7e845d Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
46e0421a-ddfc-4e8e-9f4d-903eefdbcaec Environmental → Air → Unknown EF 3.1 kg 2
332d863f-2fcd-41be-8e3b-a2063fc0b363 Environmental → Ground → Agricultural EF 3.1 kg 2
e6704cb0-0116-4791-8b8b-48b62c82e8bc Environmental → Ground → Non-agricultural EF 3.1 kg 2
5e06e797c51d6ff925fe9a76004e16f23c9b5496 Environmental → Ground → Silvicultural ecoinvent algorithm addition kg 0
3ff2966a-63dc-492a-bfd1-747b674facdf Environmental → Ground → Unknown EF 3.1 kg 2
8d27b9b4-bb75-4c0e-aa42-8c827236f841 Environmental → Water → Long-term EF 3.1 kg 0
6e6d6066-73db-46f5-a280-2575ef27020a Environmental → Water → Ocean EF 3.1 kg 2
d215568b-39e0-436f-ab9e-161fca878a6b Environmental → Water → Surface water EF 3.1 kg 2
e90d51f2-f0ee-4dc9-95e4-9dd060fbad85 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-5c10862daa018137",
  "prefLabel": [
    {
      "@value": "Flucycloxuron,(e)-isomer",
      "@language": "en",
      "@lang": "en",
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        "prov:hadPrimarySource": [
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        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "Benzamide, N-[[[4-[[[(E)-[(4-chlorophenyl)cyclopropylmethylene]amino]oxy]methyl]phenyl]amino]carbonyl]-2,6-difluoro-",
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      "@lang": "en",
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzamide, N-[[[4-[[[[(4-chlorophenyl)cyclopropylmethylene]amino]oxy]methyl]phenyl]amino]carbonyl]-2,6-difluoro-, (E)-",
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    },
    {
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    },
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      "@value": "Flucycloxuron",
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      "rdfs:label": "IUPAC name",
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      },
      "attested_by": {
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    },
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  "references": [
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  "created_from": {
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  "classifications": {
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      "@value": [
        "94050-52-9"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=94050-52-9"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=94050-52-9"
        }
      ],
      "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": [
        "618-995-0"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=618-995-0"
      ],
      "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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