Fluazifop-P-butyl (CHEM002802)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesTargets (6)XML
Record Information
Version1.0
Creation Date2013-04-25 07:56:51 UTC
Update Date2016-11-09 01:08:58 UTC
Accession NumberCHEM002802
Identification
Common NameFluazifop-P-butyl
ClassSmall Molecule
DescriptionFluazifop-p-butyl is a selective phenoxy herbicide used for postemergence control of annual and perennial grass weeds. It is used on soybeans and other broad-leaved crops such as carrots, spinach, potatoes, and ornamentals. Fluazifop-p-butyl is a general use pesticide. Fluazifop-p-butyl is a different compound than either fluazifop or fluazifop butyl. Both the chemical structures and the toxicities of these compounds are different. Fluazifop-p-butyl formulations can contain some fluazifop-butyl. Fluazifop-p-butyl is a slightly toxic compound. A single ingested dose can cause severe stomach and intestine disturbance. Ingestion of large quantities may cause problems in the central nervous system such as drowsiness, dizziness, loss of coordination and fatigue. Breathing small amounts of the product may cause vomiting and severe lung congestion.
Contaminant Sources
  • My Exposome Chemicals
  • STOFF IDENT Compounds
  • T3DB toxins
  • ToxCast & Tox21 Chemicals
Contaminant Type
  • Ester
  • Ether
  • Herbicide
  • Household Toxin
  • Organic Compound
  • Organofluoride
  • Pesticide
  • Synthetic Compound
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
Butyl (2R)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoateChEBI
Butyl (R)-2-{4-[5-(trifluoromethyl)-2-pyridyloxy]phenoxy}propionateChEBI
Fusilade IIChEBI
Butyl (2R)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoic acidGenerator
Butyl (R)-2-{4-[5-(trifluoromethyl)-2-pyridyloxy]phenoxy}propionic acidGenerator
Chemical FormulaC19H20F3NO4
Average Molecular Mass383.362 g/mol
Monoisotopic Mass383.134 g/mol
CAS Registry Number79241-46-6
IUPAC Namebutyl (2R)-2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate
Traditional Namebutyl (2R)-2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate
SMILESCCCCOC(=O)[C@@H](C)OC1=CC=C(OC2=CC=C(C=N2)C(F)(F)F)C=C1
InChI IdentifierInChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3/t13-/m1/s1
InChI KeyVAIZTNZGPYBOGF-CYBMUJFWSA-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
  • Alkyl aryl ether
  • Pyridine
  • Heteroaromatic compound
  • Carboxylic acid ester
  • Organoheterocyclic compound
  • Azacycle
  • Carboxylic acid derivative
  • Ether
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Organooxygen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organic oxide
  • Carbonyl group
  • Alkyl halide
  • Alkyl fluoride
  • 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
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateSolid
AppearanceWhite powder.
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0031 g/LALOGPS
logP4.86ALOGPS
logP5.09ChemAxon
logS-5.1ALOGPS
pKa (Strongest Basic)0.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area57.65 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity92.11 m³·mol⁻¹ChemAxon
Polarizability36.71 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-053r-3029000000-c312c444eab9c43d83aaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9153000000-d99dadceeec0ca78424bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9360000000-3f78140c08d4f0d117dfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-053r-3029000000-1b86d11702527cf3de3eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pb9-4159000000-2b1c64be8de56e530025Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pb9-2940000000-ce12649a421bf1c5defcSpectrum
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 ID132964
PubChem Compound ID3033674
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=21487707
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=23387923
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=25149239
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=26147883
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=26628016
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=26735732
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=27157530
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=27378613
9.