Consensus flow list

Propaquizafop

fo-cd7230ef9b91afe0

Identity

Type
NeutralMolecule
CAS
111479-05-1
EC
601-099-9
Origin
EF 3.1 hybrid_name_cas_v1
Changes
59 across every transformer

Structure

Structure diagram for Propaquizafop

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

10

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string FROBCXTULYFHEJ-OAHLLOKOSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C22H22ClN3O5/c1-14(2)26-29-11-10-28-22(27)15(3)30-17-5-7-18(8-6-17)31-21-13-24-20-12-16(23)4-9-19(20)25-21/h4-9,12-13,15H,10-11H2,1-3H3/t15-/m1/s1
Isomeric SMILES string chemrof:isomeric_smiles_string CC(C)=NOCCOC(=O)[C@@H](C)Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1
IUPAC name chemrof:IUPAC_name 2-[(propan-2-ylideneamino)oxy]ethyl (2R)-2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoate
Molecular formula chemrof:molecular_formula C22H22ClN3O5
Molecular mass chemrof:molecular_mass 443.887
Monoisotopic mass chemrof:monoisotopic_mass 443.124798, 443.1248
SMILES string chemrof:smiles_string CC(C)=NOCCOC(=O)C(C)Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1

Known URLs

23

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
agr agr:IND44386841 enrich_references.chebi_xrefs
agr agr:IND93000118 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=111479-05-1 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82034 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.121.415 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.170.257 enrich_references.pubchem_identifier_url
chemicalsafety.ilo.org https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=1271 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID8057934 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL2251597 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/24I4RS543N enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J562.887C enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C18886 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C18886 enrich_references.pubchem_identifier_url
patent patent:EP2243362 enrich_references.chebi_xrefs
patent patent:EP2243363 enrich_references.chebi_xrefs
patent patent:WO2010017929 enrich_references.chebi_xrefs
pesticides pesticides:propaquizafop enrich_references.chebi_xrefs
ppdb ppdb:546 enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/16213016 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/15149135 enrich_references.chebi_xrefs
reaxys reaxys:9805275 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q27155700 enrich_references.pubchem_identifier_url

Elementary flows

14
Flow Context Source Unit CFs
64b1ce4c-6556-11dd-ad8b-0800200c9a66 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
64b1ce4e-6556-11dd-ad8b-0800200c9a66 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
1024a758-f90f-42ea-bd74-8e5d1da2a6fe Environmental → Air → Indoor EF 3.1 kg 4
64b1ce4b-6556-11dd-ad8b-0800200c9a66 Environmental → Air → Long-term EF 3.1 kg 0
64b1ce4d-6556-11dd-ad8b-0800200c9a66 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
64b1ce49-6556-11dd-ad8b-0800200c9a66 Environmental → Air → Unknown EF 3.1 kg 4
fe0acd60-3ddc-11dd-ab3a-0050c2490048 Environmental → Ground → Agricultural EF 3.1 kg 4
08a91e70-3ddc-11dd-987c-0050c2490048 Environmental → Ground → Non-agricultural EF 3.1 kg 4
5f09af6f42e5f6db088052cd4242978f4e1125fe Environmental → Ground → Silvicultural ecoinvent algorithm addition kg 0
fe0acd60-3ddc-11dd-ab3b-0050c2490048 Environmental → Ground → Unknown EF 3.1 kg 4
08a91e70-3ddc-11dd-987a-0050c2490048 Environmental → Water → Long-term EF 3.1 kg 0
fe0acd60-3ddc-11dd-ab3c-0050c2490048 Environmental → Water → Ocean EF 3.1 kg 4
08a91e70-3ddc-11dd-9879-0050c2490048 Environmental → Water → Surface water EF 3.1 kg 4
08a91e70-3ddc-11dd-987b-0050c2490048 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-cd7230ef9b91afe0",
  "prefLabel": [
    {
      "@value": "Propaquizafop",
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  "altLabel": [
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    {
      "@value": "2-[[(1-methylethylidene)amino]oxy]ethyl (2R)-2-[4-[(6-chloro-2-quinoxalinyl)oxy]phenoxy]propanoate",
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    {
      "@value": "2-isopropylideneaminooxyethyl (R)-2-[4-(6-chloroquinoxalin-2-yloxy)phenoxy]propionate",
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