Consensus flow list

Identity

Type
NeutralMolecule
CAS
83657-22-1
EC
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for Uniconazole

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

What it is used for

4

Roles, not types. A substance bears as many as apply — sulfluramid is an insecticide and an acaricide — and each is a class ChEBI curates, asserted with ChEBI’s own has role. The narrow ones publish the broad ones alongside them, so a substance filed as a herbicide is a pesticide here too. See agricultural chemicals for what the axis is and which classes are published.

Role Definition Evidence
agrochemical CHEBI:33286 An agrochemical is a substance that is used in agriculture or horticulture. ChEBI
fungicide CHEBI:24127 A substance used to destroy fungal pests. ChEBI
pesticide CHEBI:25944 Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests. ChEBI
plant growth regulator CHEBI:26155 A chemical, natural or artificial, that can affect the rate of growth of a plant. ChEBI

Alternative labels

13

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string YNWVFADWVLCOPU-MDWZMJQESA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C15H18ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-10,14,20H,1-3H3/b13-8+
Isomeric SMILES string chemrof:isomeric_smiles_string CC(C)(C)C(O)/C(=C\c1ccc(Cl)cc1)n1cncn1
IUPAC name chemrof:IUPAC_name (E)-(+-)-beta-((4-chlorophenyl)methylene)-alpha-(1,1-dimethylethyl)-1H-1,2,4-triazole-1-ethanol
Molecular formula chemrof:molecular_formula C15H18ClN3O
Molecular mass chemrof:molecular_mass 291.782
Monoisotopic mass chemrof:monoisotopic_mass 291.11384
SMILES string chemrof:smiles_string CC(C)(C)C(O)C(=Cc1ccc(Cl)cc1)n1cncn1

Known URLs

3

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
beilstein beilstein:7517240 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=83657-22-1 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38000 enrich_references.chebi_id_link

Elementary flows

13
Flow Context Source Unit CFs
192fb400-8a09-4758-9644-2a337254a5d4 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
5ec6092f-77ea-47d1-adf4-40309e3f5329 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
0f54df51-11fc-4eb3-8d20-b32cc52b983d Environmental → Air → Indoor EF 3.1 kg 2
1d97863b-f997-4421-bc2c-054d73762467 Environmental → Air → Long-term EF 3.1 kg 0
ae653a89-1712-4926-a374-ba1ce8880d8b Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
7e83bf5c-bc45-42d8-9807-04e7e368df39 Environmental → Air → Unknown EF 3.1 kg 2
02c56727-10a3-4339-af8b-654b26cbae5f Environmental → Ground → Agricultural EF 3.1 kg 2
4ddcd296-ff61-41fd-92ab-de1bcae88238 Environmental → Ground → Non-agricultural EF 3.1 kg 2
7b5527ab-7a7b-4c5a-baad-5d3dfd0e9267 Environmental → Ground → Unknown EF 3.1 kg 2
b1fd3ba1-9c87-40f0-9786-8d321d2f8cdb Environmental → Water → Long-term EF 3.1 kg 0
eec06377-d383-4580-b322-3a1e76d0a4cf Environmental → Water → Ocean EF 3.1 kg 2
4572871a-64ac-4499-b559-4486e99ca931 Environmental → Water → Surface water EF 3.1 kg 2
23559a6c-f921-4518-838f-a77edbfd14b5 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
{
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    },
    {
      "@value": "(E)-1-(4-Chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)-1-penten-3-ol",
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      "provenance": {
        "prov:wasGeneratedBy": "chebi_roles",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "ChEBI"
        ],
        "prov:wasDerivedFrom": "http://semanticscience.org/resource/CHEMINF_000446 -> ChEBI RO:0000087"
      }
    },
    {
      "@id": "http://purl.obolibrary.org/obo/CHEBI_24127",
      "rdfs:label": "fungicide",
      "http://www.w3.org/2004/02/skos/core#definition": "A substance used to destroy fungal pests.",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_roles",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "ChEBI"
        ],
        "prov:wasDerivedFrom": "http://semanticscience.org/resource/CHEMINF_000446 -> ChEBI RO:0000087"
      }
    },
    {
      "@id": "http://purl.obolibrary.org/obo/CHEBI_25944",
      "rdfs:label": "pesticide",
      "http://www.w3.org/2004/02/skos/core#definition": "Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests.",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_roles",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "ChEBI"
        ],
        "prov:wasDerivedFrom": "http://semanticscience.org/resource/CHEMINF_000446 -> ChEBI RO:0000087"
      }
    },
    {
      "@id": "http://purl.obolibrary.org/obo/CHEBI_26155",
      "rdfs:label": "plant growth regulator",
      "http://www.w3.org/2004/02/skos/core#definition": "A chemical, natural or artificial, that can affect the rate of growth of a plant.",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_roles",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "ChEBI"
        ],
        "prov:wasDerivedFrom": "http://semanticscience.org/resource/CHEMINF_000446 -> ChEBI RO:0000087"
      }
    }
  ]
}

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