Consensus flow list

Identity

Type
NeutralMolecule
CAS
2312-35-8
EC
219-006-1
Origin
EF 3.1 hybrid_name_cas_v1
Changes
57 across every transformer

Structure

Structure diagram for Propargite

What it is used for

2

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
acaricide CHEBI:22153 A substance used to destroy pests of the subclass Acari (mites and ticks). 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

Alternative labels

21

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string ZYHMJXZULPZUED-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C19H26O4S/c1-5-14-21-24(20)23-18-9-7-6-8-17(18)22-16-12-10-15(11-13-16)19(2,3)4/h1,10-13,17-18H,6-9,14H2,2-4H3
IUPAC name chemrof:IUPAC_name 2-(4-tert-butylphenoxy)cyclohexyl prop-2-yn-1-yl sulfite
Molecular formula chemrof:molecular_formula C19H26O4S
Molecular mass chemrof:molecular_mass 350.48
Monoisotopic mass chemrof:monoisotopic_mass 350.15518
SMILES string chemrof:smiles_string C#CCOS(=O)OC1CCCCC1Oc1ccc(C(C)(C)C)cc1

Known URLs

17

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:6934289 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=2312-35-8 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:39300 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.017.279 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID4024276 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1416084 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/30M429ANKL enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0256819 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.805H enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C18602 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C18602 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=56224 enrich_references.pubchem_identifier_url
ppdb ppdb:547 enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/4936 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#3082 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q168065 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Propargite enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
1f31247c-6556-11dd-ad8b-0800200c9a66 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
4d9a8790-3ddd-11dd-99ba-0050c2490048 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
a0955f5d-1f69-46b3-b69d-c08c2c431822 Environmental → Air → Indoor EF 3.1 kg 4
4d9a8790-3ddd-11dd-99b9-0050c2490048 Environmental → Air → Long-term EF 3.1 kg 0
4d9a8790-3ddd-11dd-99bb-0050c2490048 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
4d9a8790-3ddd-11dd-99b8-0050c2490048 Environmental → Air → Unknown EF 3.1 kg 4
4d9a8790-3ddd-11dd-99b6-0050c2490048 Environmental → Ground → Agricultural EF 3.1 kg 4
4d9a8790-3ddd-11dd-99bf-0050c2490048 Environmental → Ground → Non-agricultural EF 3.1 kg 4
4d9a8790-3ddd-11dd-99b7-0050c2490048 Environmental → Ground → Unknown EF 3.1 kg 4
4d9a8790-3ddd-11dd-99bd-0050c2490048 Environmental → Water → Long-term EF 3.1 kg 0
4d9a8790-3ddd-11dd-99c0-0050c2490048 Environmental → Water → Ocean EF 3.1 kg 4
4d9a8790-3ddd-11dd-99bc-0050c2490048 Environmental → Water → Surface water EF 3.1 kg 4
4d9a8790-3ddd-11dd-99be-0050c2490048 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (57 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-ac4104f9c8aae365",
  "prefLabel": [
    {
      "@value": "Propargite",
      "@language": "en",
      "@lang": "en",
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        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "2-(4-(tert-Butyl)phenoxy)cyclohexyl prop-2-yn-1-yl sulfite",
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    {
      "@value": "2-(4-tert-butylphenoxy)cyclohexyl prop-2-yn-1-yl sulfite",
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    },
    {
      "@value": "2-(4-tert-butylphenoxy)cyclohexyl prop-2-ynyl sulfite",
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      }
    },
    {
      "@value": "2-(4-tert-butylphenoxy)cyclohexyl prop-2-ynyl sulphite",
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    },
    {
      "@value": "2-(p-t-butylphenoxy)cyclohexyl propargyl sulfite",
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    {
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    {
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    },
    {
      "@value": "Acarit 720EC",
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    {
      "@value": "BPPS",
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    },
    {
      "@value": "Comite",
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    },
    {
      "@value": "Comite II",
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    },
    {
      "@value": "Cyclosulfyne",
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    },
    {
      "@value": "Kelaran",
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        ],
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      }
    },
    {
      "@value": "Naugatuck D 014",
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        ],
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      }
    },
    {
      "@value": "Omite",
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      }
    },
    {
      "@value": "Omite 57E",
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      }
    },
    {
      "@value": "Omite 85E",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Propargil",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Sulfurous acid, 2-(p-tert-butylphenoxy)cyclohexyl 2-propynyl ester",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Sulfurous acid, 2-[4-(1,1-dimethylethyl)phenoxy]cyclohexyl 2-propyn-1-yl ester",
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        ],
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      }
    },
    {
      "@value": "Sulfurous acid, 2-[4-(1,1-dimethylethyl)phenoxy]cyclohexyl 2-propynyl ester",
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  ],
  "properties": {
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        "C19H26O4S"
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