Clodinafop (CHEM042705)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 10:06:49 UTC
Update Date2016-11-09 01:22:47 UTC
Accession NumberCHEM042705
Identification
Common NameClodinafop
ClassSmall Molecule
DescriptionAn aromatic ether that is (R)-lactic acid in which the hydroxy group at position 2 has been converted to the corresponding p-phenyl ether. It is the parent acid of the herbicide clodinafop-propargyl.
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2R)-2-[4-[(5-Chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoic acidChEBI
(R)-2-[4-(5-Chloro-3-fluoro-2-pyridyloxy)phenoxy]propionic acidChEBI
(R)-2-{4-[(5-chloro-3-fluoropyridin-2-yl)oxy]phenoxy}propionic acidChEBI
(2R)-2-[4-[(5-Chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoateGenerator
(R)-2-[4-(5-Chloro-3-fluoro-2-pyridyloxy)phenoxy]propionateGenerator
(R)-2-{4-[(5-chloro-3-fluoropyridin-2-yl)oxy]phenoxy}propionateGenerator
Chemical FormulaC14H11ClFNO4
Average Molecular Mass311.690 g/mol
Monoisotopic Mass311.036 g/mol
CAS Registry Number114420-56-3
IUPAC Name(2R)-2-{4-[(5-chloro-3-fluoropyridin-2-yl)oxy]phenoxy}propanoic acid
Traditional Name(2R)-2-{4-[(5-chloro-3-fluoropyridin-2-yl)oxy]phenoxy}propanoic acid
SMILES[H][C@](C)(OC1=CC=C(OC2=C(F)C=C(Cl)C=N2)C=C1)C(O)=O
InChI IdentifierInChI=1S/C14H11ClFNO4/c1-8(14(18)19)20-10-2-4-11(5-3-10)21-13-12(16)6-9(15)7-17-13/h2-8H,1H3,(H,18,19)/t8-/m1/s1
InChI KeyYUIKUTLBPMDDNQ-MRVPVSSYSA-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
  • Phenoxy compound
  • Phenol ether
  • Polyhalopyridine
  • Alkyl aryl ether
  • Aryl chloride
  • Aryl fluoride
  • Aryl halide
  • Pyridine
  • Heteroaromatic compound
  • Carboxylic acid derivative
  • Carboxylic acid
  • Ether
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Organoheterocyclic compound
  • Organohalogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organochloride
  • Organofluoride
  • Organonitrogen compound
  • Organooxygen compound
  • Organic oxide
  • Carbonyl group
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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 Solubility0.037 g/LALOGPS
logP3.29ALOGPS
logP3.49ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)2.71ChemAxon
pKa (Strongest Basic)-2.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area68.65 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity72.52 m³·mol⁻¹ChemAxon
Polarizability28.16 ųChemAxon
Number of Rings2ChemAxon
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, Positivesplash10-01ox-0096000000-b248869920da146a165dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-2091000000-b1c3c95f357c0be638a6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-056r-9450000000-c2d0ce2a20f1e50e3ab9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0059000000-5f353a818f99b0da7565Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01pc-0192000000-8b892632bbcb278e0bacSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-1930000000-fc967a043f8a5ac65480Spectrum
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 ID132841
PubChem Compound ID5483847
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=10557330
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=16047877
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=16977528
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=19290455
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=19594140
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=19756846
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=19784963
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=24121741
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=26065513
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