Clodinafop-propargyl (CHEM003446)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesTargets (11)XML
Record Information
Version1.0
Creation Date2014-08-29 06:51:40 UTC
Update Date2016-11-09 01:09:08 UTC
Accession NumberCHEM003446
Identification
Common NameClodinafop-propargyl
ClassSmall Molecule
DescriptionClodinafop-propargyl is used as a herbicide for weed control in wheat.
Contaminant Sources
  • My Exposome Chemicals
  • STOFF IDENT Compounds
  • T3DB toxins
  • ToxCast & Tox21 Chemicals
Contaminant Type
  • Ester
  • Ether
  • Herbicide
  • Organic Compound
  • Organochloride
  • Organofluoride
  • Pesticide
  • Synthetic Compound
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(R)-2-(4-((5-Chloro-3-fluoro-2-pyridinyl)oxy)phenoxy)propionic acid 2-propynyl esterChEBI
2-Propynyl (2R)-2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoateChEBI
Clodinafop propargyl esterChEBI
Prop-2-ynyl (R)-2-[4-(5-chloro-3-fluoro-2-pyridyloxy)phenoxy]propionateChEBI
TopikChEBI
(R)-2-(4-((5-Chloro-3-fluoro-2-pyridinyl)oxy)phenoxy)propionate 2-propynyl esterGenerator
2-Propynyl (2R)-2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoic acidGenerator
Prop-2-ynyl (R)-2-[4-(5-chloro-3-fluoro-2-pyridyloxy)phenoxy]propionic acidGenerator
Chemical FormulaC17H13ClFNO4
Average Molecular Mass349.741 g/mol
Monoisotopic Mass349.052 g/mol
CAS Registry Number105512-06-9
IUPAC Nameprop-2-yn-1-yl (2R)-2-{4-[(5-chloro-3-fluoropyridin-2-yl)oxy]phenoxy}propanoate
Traditional Nameprop-2-yn-1-yl (2R)-2-{4-[(5-chloro-3-fluoropyridin-2-yl)oxy]phenoxy}propanoate
SMILES[H][C@](C)(OC1=CC=C(OC2=C(F)C=C(Cl)C=N2)C=C1)C(=O)OCC#C
InChI IdentifierInChI=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
InChI KeyJBDHZKLJNAIJNC-LLVKDONJSA-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
  • Phenoxy compound
  • Phenol ether
  • Polyhalopyridine
  • Alkyl aryl ether
  • Aryl chloride
  • Aryl fluoride
  • Aryl halide
  • Pyridine
  • Heteroaromatic compound
  • Carboxylic acid ester
  • Organoheterocyclic compound
  • Acetylide
  • Carboxylic acid derivative
  • Ether
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Organohalogen compound
  • Organopnictogen compound
  • Organic oxide
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organochloride
  • Organofluoride
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginExogenous
Cellular Locations
  • Membrane
Biofluid LocationsNot Available
Tissue LocationsNot Available
Pathways
NameSMPDB LinkKEGG Link
Antifungal AgentsNot AvailableNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateSolid
AppearanceWhite powder.
Experimental Properties
PropertyValue
Melting Point48.2-57.1°C
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0064 g/LALOGPS
logP3.68ALOGPS
logP3.86ChemAxon
logS-4.7ALOGPS
pKa (Strongest Basic)-2.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area57.65 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity84.87 m³·mol⁻¹ChemAxon
Polarizability32.68 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, Positivesplash10-0udl-1159000000-e85c511d21a03a739468Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-3291000000-429257c68de5ee8b4a0bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9760000000-ee6e3019f7e083ecdd5cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0005-3179000000-a99fb607bbbe560d4084Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052o-3092000000-0d92b048594a3c499e29Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-3940000000-44bc1c4ecb96b7224b5fSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)No indication of carcinogenicity to humans (not listed by IARC).
Uses/SourcesThis is a man-made compound that is used as a pesticide.
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 ID132921
PubChem Compound ID92431
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=12880264
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=16047877
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=18605901
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=23612716
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=24121741
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=24502211
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=26065513
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=26578063