Quizalofop-P (free acid) (CHEM045232)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:57:48 UTC
Update Date2016-11-09 01:23:18 UTC
Accession NumberCHEM045232
Identification
Common NameQuizalofop-P (free acid)
ClassSmall Molecule
DescriptionA 2-{4-phenoxy}propanoic acid that has R configuration. An acetyl-CoA carboxylase inhibitor, it is used (generally as the corresponding ethyl or tefuryl ester proherbicides) for the control of annual and perennial grass weeds in sugar beet.
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(+)-QuizalofopChEBI
(+)-Quizalofop-acidChEBI
(2R)-2-[4-[(6-Chloro-2-quinoxalinyl)oxy]phenoxy]propanoic acidChEBI
(R)-(+)-QuizalofopChEBI
(R)-2-[4-(6-Chloroquinoxalin-2-yloxy)phenoxy]propionic acidChEBI
(R)-QuizalofopChEBI
DPX-Y 6202-31ChEBI
(2R)-2-[4-[(6-Chloro-2-quinoxalinyl)oxy]phenoxy]propanoateGenerator
(R)-2-[4-(6-Chloroquinoxalin-2-yloxy)phenoxy]propionateGenerator
Chemical FormulaC17H13ClN2O4
Average Molecular Mass344.750 g/mol
Monoisotopic Mass344.056 g/mol
CAS Registry Number94051-08-8
IUPAC Name(2R)-2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid
Traditional Name(2R)-2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid
SMILES[H][C@](C)(OC1=CC=C(OC2=NC3=C(C=C(Cl)C=C3)N=C2)C=C1)C(O)=O
InChI IdentifierInChI=1S/C17H13ClN2O4/c1-10(17(21)22)23-12-3-5-13(6-4-12)24-16-9-19-15-8-11(18)2-7-14(15)20-16/h2-10H,1H3,(H,21,22)/t10-/m1/s1
InChI KeyABOOPXYCKNFDNJ-SNVBAGLBSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as aryloxyphenoxypropionic acids. These are aromatic compounds containing a phenoxypropionic acid that is para-substituted with an aryl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub Class2-phenoxypropionic acids
Direct ParentAryloxyphenoxypropionic acids
Alternative Parents
Substituents
  • Aryloxyphenoxypropionic acid
  • Diaryl ether
  • Phenoxyacetate
  • Diazanaphthalene
  • Quinoxaline
  • Phenol ether
  • Phenoxy compound
  • Alkyl aryl ether
  • Aryl chloride
  • Aryl halide
  • Pyrazine
  • Heteroaromatic compound
  • Azacycle
  • Carboxylic acid derivative
  • Carboxylic acid
  • Ether
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Organohalogen compound
  • Carbonyl group
  • Organopnictogen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organochloride
  • Organonitrogen compound
  • Organooxygen compound
  • Organic oxide
  • 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 Solubility0.02 g/LALOGPS
logP3.46ALOGPS
logP3.89ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)2.79ChemAxon
pKa (Strongest Basic)0.056ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area81.54 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity85.85 m³·mol⁻¹ChemAxon
Polarizability33.02 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002b-0019000000-430f9a1f5138c6a95579Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dj-3094000000-eeacc9eec200b54214d4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9360000000-e73944b646eb537eae19Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0019000000-ca74df796a0a0f51dd7fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00dl-0195000000-842dc3fd88441a5c132fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-0920000000-6e4c4aa1a235ce0613d6Spectrum
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 ID137507
PubChem Compound ID5484172
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=24964043
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=26971169
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=28692891