ContaminantDB: Fluroxypyr

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (7)XML

Record Information

Version

1.0

Creation Date

2013-04-25 07:56:51 UTC

Update Date

2026-03-26 19:50:34 UTC

Accession Number

CHEM002809

Identification

Common Name

Fluroxypyr

Class

Small 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

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
Dauko 433	MeSH
4,5-Amino-3,5-dichloro-6-fluoro-2-pyridinyloxyacetic acid	MeSH
Starane 200	MeSH

Chemical Formula

C₇H₅Cl₂FN₂O₃

Average Molecular Mass

255.031 g/mol

Monoisotopic Mass

253.966 g/mol

CAS Registry Number

69377-81-7

IUPAC Name

2-[(4-amino-3,5-dichloro-6-fluoropyridin-2-yl)oxy]acetic acid

Traditional Name

fluroxypyr

SMILES

NC1=C(Cl)C(OCC(O)=O)=NC(F)=C1Cl

InChI Identifier

InChI=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 Key

MEFQWPUMEMWTJP-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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Halopyridines

Direct Parent

Polyhalopyridines

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 Framework

Aromatic heteromonocyclic compounds

External Descriptors

organofluorine compound (CHEBI:82017 )
aromatic ether (CHEBI:82017 )
monocarboxylic acid (CHEBI:82017 )
organochlorine compound (CHEBI:82017 )
aminopyridine (CHEBI:82017 )
Pyridine herbicides (C18858 )

Biological Properties

Status

Detected and Not Quantified

Origin

Exogenous

Cellular Locations

Cytoplasm
Extracellular

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Solid

Appearance

White powder.

Experimental Properties

Property	Value
Melting Point	232°C
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.87 g/L	ALOGPS
logP	0.79	ALOGPS
logP	1.59	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	2.41	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	85.44 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	52.3 m³·mol⁻¹	ChemAxon
Polarizability	20.1 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0290000000-844a92785850e04fc96b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udr-0090000000-a8049ecd817cdb572874	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-0900000000-4f0c479ddd892433e82f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0090000000-c7dc6e99257b3a55e00d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0kai-0390000000-bb1c76365ab3655b13d2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0019-1890000000-e002e91605c408d88a6a	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-053r-0940000000-2c1dc60db51914c248e5	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

No indication of carcinogenicity to humans (not listed by IARC).

Uses/Sources

This is a man-made compound that is used as a pesticide.

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Fluroxypyr

Chemspider ID

Not Available

ChEBI ID

82017

PubChem Compound ID

50465

Kegg Compound ID

C18858

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not 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

Fluroxypyr (CHEM002809)

Structure for CHEM002809: Fluroxypyr