Consensus flow list

Clodinafop-propargyl

fo-ff4dca8dc43e1d7b

Identity

Type
NeutralMolecule
CAS
105512-06-9
EC
600-662-6
Origin
EF 3.1 hybrid_name_cas_v1
Changes
59 across every transformer

Structure

Structure diagram for Clodinafop-propargyl

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

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
agrochemical CHEBI:33286 An agrochemical is a substance that is used in agriculture or horticulture. ChEBI
herbicide CHEBI:24527 A substance used to destroy plant 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

14

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string JBDHZKLJNAIJNC-LLVKDONJSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C17H13ClFNO4/c1-3-8-22-17(21)11(2)23-13-4-6-14(7-5-13)24-16-15(19)9-12(18)10-20-16/h1,4-7,9-11H,8H2,2H3/t11-/m1/s1
Isomeric SMILES string chemrof:isomeric_smiles_string C#CCOC(=O)[C@@H](C)Oc1ccc(Oc2ncc(Cl)cc2F)cc1
IUPAC name chemrof:IUPAC_name (R)-2-(4-((5-chloro-3-fluoro-2-pyridinyl)oxy)phenoxy)propionic acid 2-propynyl ester
Molecular formula chemrof:molecular_formula C17H13ClFNO4
Molecular mass chemrof:molecular_mass 349.745
Monoisotopic mass chemrof:monoisotopic_mass 349.05171, 349.051714
SMILES string chemrof:smiles_string C#CCOC(=O)C(C)Oc1ccc(Oc2ncc(Cl)cc2F)cc1

Known URLs

22

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=105512-06-9 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:132921 enrich_references.chebi_id_link
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID6032354 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1898102 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/QEH394TY6Y enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J669.726G enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=143654 enrich_references.pubchem_identifier_url
patent patent:EP248968 enrich_references.chebi_xrefs
patent patent:US47133109 enrich_references.chebi_xrefs
pesticides pesticides:derivatives/clodinafop-propargyl enrich_references.chebi_xrefs
ppdb ppdb:165 enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/92431 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/12880264 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/16047877 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/18605901 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23612716 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24121741 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24502211 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/26065513 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/26578063 enrich_references.chebi_xrefs
reaxys reaxys:8857008 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q1102118 enrich_references.pubchem_identifier_url

Elementary flows

14
Flow Context Source Unit CFs
d6c4f352-79f5-46c6-8a1a-fe68bd9ce608 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
1c2a7b59-1d7e-44f4-9297-7c72cc6132d2 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
7ae72490-4ad7-41ea-83d1-d52693bcb4f0 Environmental → Air → Indoor EF 3.1 kg 4
000ef84f-ce43-4e5c-88bf-d5c877aa04b8 Environmental → Air → Long-term EF 3.1 kg 0
2e2ea61f-9c2d-45a3-8f65-17db9ff456c7 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
60f44b2c-f66c-4ad7-8bd6-af6a1fa4b7d0 Environmental → Air → Unknown EF 3.1 kg 4
71e3e774-b14c-40a2-980c-079e8a9da900 Environmental → Ground → Agricultural EF 3.1 kg 4
87063c87-ec89-4c16-922e-5a6f16b3e2f2 Environmental → Ground → Non-agricultural EF 3.1 kg 4
e7c90ce80cddfd1780236ca9af82240d5b3feac1 Environmental → Ground → Silvicultural ecoinvent algorithm addition kg 0
f216ce76-0271-4e8d-9f6c-eb24d56fd618 Environmental → Ground → Unknown EF 3.1 kg 4
fb4b9d9a-5e7b-4ecc-93a4-7144a8eb288e Environmental → Water → Long-term EF 3.1 kg 0
664f4fa0-596a-43ab-933a-cff06d210699 Environmental → Water → Ocean EF 3.1 kg 4
fee9beca-e4d8-4c2a-9d05-084b3f6901f7 Environmental → Water → Surface water EF 3.1 kg 4
634776b9-553c-4475-b12a-345f9b6784ab Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (59 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-ff4dca8dc43e1d7b",
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  "altLabel": [
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    },
    {
      "@value": "2-propynyl (2R)-2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoate",
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    },
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      "@value": "prop-2-yn-1-yl (2R)-2-{4-[(5-chloro-3-fluoropyridin-2-yl)oxy]phenoxy}propanoate",
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