Quizalofop-P-ethyl (CHEM043914)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 11:26:07 UTC
Update Date2016-11-09 01:23:01 UTC
Accession NumberCHEM043914
Identification
Common NameQuizalofop-P-ethyl
ClassSmall Molecule
DescriptionAn ethyl 2-{4-phenoxy}propanoate that has R configuration. A proherbicide for quizalofop-P, it is used to control annual and perennial grass weeds in a variety of crops, including potatoes, sugar beet, peanuts, cotton and flax.
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
(+)-Quizalofop-ethylChEBI
Ethyl (2R)-2-[4-(6-chloroquinoxalin-2-yloxy)phenoxy]propionateChEBI
Ethyl (2R)-2-[4-(6-chloroquinoxalin-2-yloxy)phenoxy]propionic acidGenerator
Quizalofop-ethyl, (S)-isomerMeSH
Quizalofop-ethylMeSH
Quizalofop-ethyl, (R)-isomerMeSH
Ethyl (2R)-2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acidGenerator
Chemical FormulaC19H17ClN2O4
Average Molecular Mass372.810 g/mol
Monoisotopic Mass372.088 g/mol
CAS Registry Number100646-51-3
IUPAC Nameethyl (2R)-2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoate
Traditional Nameethyl (2R)-2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoate
SMILES[H][C@](C)(OC1=CC=C(OC2=NC3=C(C=C(Cl)C=C3)N=C2)C=C1)C(=O)OCC
InChI IdentifierInChI=1S/C19H17ClN2O4/c1-3-24-19(23)12(2)25-14-5-7-15(8-6-14)26-18-11-21-17-10-13(20)4-9-16(17)22-18/h4-12H,3H2,1-2H3/t12-/m1/s1
InChI KeyOSUHJPCHFDQAIT-GFCCVEGCSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 2-phenoxypropionic acid esters. These are aromatic compounds hat contain a phenol ether attached to the C2-atom of a phenylpropionic acid ester.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub Class2-phenoxypropionic acid esters
Direct Parent2-phenoxypropionic acid esters
Alternative Parents
Substituents
  • 2-phenoxypropionic acid ester
  • Diaryl ether
  • Phenoxyacetate
  • Diazanaphthalene
  • Quinoxaline
  • Phenol ether
  • Phenoxy compound
  • Alkyl aryl ether
  • Aryl chloride
  • Aryl halide
  • Pyrazine
  • Heteroaromatic compound
  • Carboxylic acid ester
  • Azacycle
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Ether
  • Monocarboxylic acid or derivatives
  • Organohalogen compound
  • Carbonyl group
  • Organopnictogen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organochloride
  • Organonitrogen compound
  • Organooxygen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0093 g/LALOGPS
logP4.26ALOGPS
logP4.39ChemAxon
logS-4.6ALOGPS
pKa (Strongest Basic)0.058ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area70.54 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity95.37 m³·mol⁻¹ChemAxon
Polarizability36.74 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0029000000-346096551fb5db6cdda0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dj-6195000000-288e7d06191c40964048Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00ba-9460000000-b13ce634efd6afc08710Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-2009000000-59fa15d869fcd075595aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00fs-6189000000-4b0d4799838f90c3c33eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-2920000000-1eb497ab13e0d15763cbSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI ID137938
PubChem Compound ID1617113
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=17090107
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=17938739
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=24964043
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=26139867
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=26971169
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=27987479
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=28027504
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=28027508
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=28490371