Consensus flow list

Identity

Type
NeutralMolecule
CAS
111988-49-9
EC
Origin
ecoinvent-3.12 hybrid_name_cas_v1
Changes
0 across every transformer

Structure

Structure diagram for Thiacloprid

What it is used for

3

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
environmental contaminant CHEBI:78298 Any minor or unwanted substance introduced into the environment that can have undesired effects. ChEBI
insecticide CHEBI:24852 Strictly, a substance intended to kill members of the class Insecta. In common usage, any substance used for preventing, destroying, repelling or controlling insects. 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

4

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string HOKKPVIRMVDYPB-UVTDQMKNSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2
IUPAC name chemrof:IUPAC_name (3-((6-chloro-3-pyridinyl)methyl)-2-thiazolidinylidene)cyanamide
Molecular formula chemrof:molecular_formula C10H9ClN4S
Molecular mass chemrof:molecular_mass 252.73
Monoisotopic mass chemrof:monoisotopic_mass 252.02364, 252.023645
SMILES string chemrof:smiles_string N#CN=C1SCCN1Cc1ccc(Cl)nc1

Known URLs

14

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:8983861 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=111988-49-9 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:39175 enrich_references.chebi_id_link
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:39176 enrich_references.chebi_id_link
KEGG https://www.genome.jp/entry/C18512 enrich_references.chebi_xrefs
patent patent:CN103404532 enrich_references.chebi_xrefs
patent patent:PT1715743 enrich_references.chebi_xrefs
pdb-ccd pdb-ccd:TH4 enrich_references.chebi_xrefs
pesticides pesticides:thiacloprid enrich_references.chebi_xrefs
ppdb ppdb:630 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/19937322 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22677783 enrich_references.chebi_xrefs
reaxys reaxys:8553379 enrich_references.chebi_xrefs
Wikipedia https://en.wikipedia.org/wiki/Thiacloprid enrich_references.chebi_xrefs

Elementary flows

7
Flow Context Source Unit CFs
38182d88b2ffaa1e2c23728ac637a14fc28def15 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) ecoinvent algorithm addition kg 0
bcea478e473d89fdfa8cc241a87ad82ef080e134 Environmental → Air → Unknown ecoinvent algorithm addition kg 0
0f8e0c06108968edded7a7704379ee339268d322 Environmental → Ground → Agricultural ecoinvent algorithm addition kg 0
332d82fa75a7119d425c5ac724a13eccb7afd02a Environmental → Ground → Silvicultural ecoinvent algorithm addition kg 0
17c7739ac334a3c4e76371a495e8db938a2e0408 Environmental → Ground → Unknown ecoinvent algorithm addition kg 0
ec47524737bb0943149dce649d5b074825dfee85 Environmental → Water → Surface water ecoinvent algorithm addition kg 0
a498047bd3ebc9408e1693b66477cf2c3c7d432a Environmental → Water → Unknown ecoinvent algorithm addition kg 0

History

Everything that changed this substance (0 changes)

Open the changes page

Full record

Flow object JSON
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        "prov:wasAttributedTo": "consensus-flow-list",
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          "http://purl.obolibrary.org/obo/CHEBI_39176"
        ],
        "prov:wasDerivedFrom": "chebi.definition"
      }
    }
  ],
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ],
  "http://purl.obolibrary.org/obo/RO_0000087": [
    {
      "@id": "http://purl.obolibrary.org/obo/CHEBI_78298",
      "rdfs:label": "environmental contaminant",
      "http://www.w3.org/2004/02/skos/core#definition": "Any minor or unwanted substance introduced into the environment that can have undesired effects.",
      "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_24852",
      "rdfs:label": "insecticide",
      "http://www.w3.org/2004/02/skos/core#definition": "Strictly, a substance intended to kill members of the class <em>Insecta</em>.  In common usage, any substance used for preventing, destroying, repelling or controlling insects.",
      "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"
      }
    }
  ]
}

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