Consensus flow list

3-iodo-2-propynyl Butylcarbamate

fo-55e5d1bbc60864fb

Identity

Type
NeutralMolecule
CAS
55406-53-6
EC
259-627-5
Origin
EF 3.1 hybrid_name_cas_v1
Changes
58 across every transformer

Structure

Structure diagram for 3-iodo-2-propynyl Butylcarbamate

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
environmental contaminant CHEBI:78298 Any minor or unwanted substance introduced into the environment that can have undesired effects. 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

Alternative labels

63

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string WYVVKGNFXHOCQV-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11)
IUPAC name chemrof:IUPAC_name 3-iodo-2-propynyl Butylcarbamate
Molecular formula chemrof:molecular_formula C8H12INO2
Molecular mass chemrof:molecular_mass 281.093
Monoisotopic mass chemrof:monoisotopic_mass 280.991277, 280.99128
SMILES string chemrof:smiles_string CCCCNC(=O)OCC#CI

Known URLs

24

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=55406-53-6 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83279 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.054.188 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.106.279 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID0028038 enrich_references.pubchem_identifier_url
drugbank.ca https://www.drugbank.ca/drugs/DB15666 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1893913 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/603P14DHEB enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0246958 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J94.789J enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=155600 enrich_references.pubchem_identifier_url
pesticides pesticides:iodocarb enrich_references.chebi_xrefs
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL1893913 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/62097 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#3077 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/11011936 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/12022126 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/15377347 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/16854476 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23514087 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23869727 enrich_references.chebi_xrefs
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/1426467 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q2928998 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Iodopropynyl_butylcarbamate enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
3e4d50a2-6556-11dd-ad8b-0800200c9a66 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
fe0acd60-3ddc-11dd-a16c-0050c2490048 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
b2ab0249-4ec5-47c3-a000-6022ac99a8db Environmental → Air → Indoor EF 3.1 kg 2
fe0acd60-3ddc-11dd-a16b-0050c2490048 Environmental → Air → Long-term EF 3.1 kg 0
fe0acd60-3ddc-11dd-a16d-0050c2490048 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
fe0acd60-3ddc-11dd-a16a-0050c2490048 Environmental → Air → Unknown EF 3.1 kg 2
fe0acd60-3ddc-11dd-a168-0050c2490048 Environmental → Ground → Agricultural EF 3.1 kg 2
fe0acd60-3ddc-11dd-a171-0050c2490048 Environmental → Ground → Non-agricultural EF 3.1 kg 2
fe0acd60-3ddc-11dd-a169-0050c2490048 Environmental → Ground → Unknown EF 3.1 kg 2
fe0acd60-3ddc-11dd-a16f-0050c2490048 Environmental → Water → Long-term EF 3.1 kg 0
fe0acd60-3ddc-11dd-a172-0050c2490048 Environmental → Water → Ocean EF 3.1 kg 2
fe0acd60-3ddc-11dd-a16e-0050c2490048 Environmental → Water → Surface water EF 3.1 kg 2
fe0acd60-3ddc-11dd-a170-0050c2490048 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (58 changes)

Open the changes page

Full record

Flow object JSON 
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    {
      "@value": "butyl-3-iodo-2-propynylcarbamate",
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      }
    },
    {
      "@value": "Dekaben LMB",
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    {
      "@value": "Denicide XR 5",
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    },
    {
      "@value": "Ecobois",
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        ],
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      }
    },
    {
      "@value": "Fungitrol C 450",
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    {
      "@value": "Fungitrol F 10",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Glycacil",
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    },
    {
      "@value": "Glycasil L",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Hokucide IPB",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "IBF 8DOP",
      "@language": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "iodocarb",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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    {
      "@value": "iodocarbe",
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        "prov:wasDerivedFrom": "chebi synonym match"
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    },
    {
      "@value": "Iodopropynyl butylcarbamate",
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        "prov:wasDerivedFrom": "chebi synonym match"
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    },
    {
      "@value": "IPBC",
      "@language": "en",
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "N-Butyl 3-iodo-2-propyn-1-yl carbamate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Nipacide IPBC 20",
      "@language": "en",
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Omacide IPBC",
      "@language": "en",
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      }
    },
    {
      "@value": "Omacide IPBC 100",
      "@language": "en",
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