Fluroxypyr (CHEM002809)

Record Information
Version1.0
Creation Date2013-04-25 07:56:51 UTC
Update Date2026-08-24 02:15:51 UTC
Accession NumberCHEM002809
Identification
Common NameFluroxypyr
ClassSmall Molecule
Description
Fluroxypyr is an herbicide in the class of synthetic auxins. It is used to control broadleaf weeds and woody brush. It is formulated as the 1-methylheptyl ester (fluroxypyr-MHE).
Contaminant Sources
  • STOFF IDENT Compounds
  • T3DB toxins
  • ToxCast & Tox21 Chemicals
Contaminant Type
  • Amine
  • Ether
  • Herbicide
  • Organic Compound
  • Organochloride
  • Organofluoride
  • Pesticide
  • Synthetic Compound
Chemical Structure
MOLSDF3D SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
Dauko 433MeSH
4,5-Amino-3,5-dichloro-6-fluoro-2-pyridinyloxyacetic acidMeSH
Starane 200MeSH
Chemical FormulaC7H5Cl2FN2O3
Average Molecular Mass255.031 g/mol
Monoisotopic Mass253.966 g/mol
CAS Registry Number69377-81-7
IUPAC Name2-[(4-amino-3,5-dichloro-6-fluoropyridin-2-yl)oxy]acetic acid
Traditional Namefluroxypyr
SMILESNC1=C(Cl)C(OCC(O)=O)=NC(F)=C1Cl
InChI IdentifierInChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14)
InChI KeyMEFQWPUMEMWTJP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as polyhalopyridines. These are organic compounds containing a pyridine ring substituted at two or more positions by a halogen atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassHalopyridines
Direct ParentPolyhalopyridines
Alternative Parents
Substituents
  • Polyhalopyridine
  • Alkyl aryl ether
  • Aminopyridine
  • 2-halopyridine
  • Aryl chloride
  • Aryl fluoride
  • Aryl halide
  • Heteroaromatic compound
  • Amino acid or derivatives
  • Amino acid
  • Azacycle
  • Carboxylic acid derivative
  • Carboxylic acid
  • Ether
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Organohalogen compound
  • Organochloride
  • Organofluoride
  • Organonitrogen compound
  • Organooxygen compound
  • Carbonyl group
  • Primary amine
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginExogenous
Cellular Locations
  • Cytoplasm
  • Extracellular
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 Point232°C
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.87 g/LALOGPS
logP0.79ALOGPS
logP1.59ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)2.41ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area85.44 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity52.3 m³·mol⁻¹ChemAxon
Polarizability20.1 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
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
External Links
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 LinkFluroxypyr
Chemspider IDNot Available
ChEBI ID82017
PubChem Compound ID50465
Kegg Compound IDC18858
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=23128745
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=24719846
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=25205153