ContaminantDB: Quizalofop-ethyl

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (1)XML

Record Information

Version

1.0

Creation Date

2013-04-25 07:56:54 UTC

Update Date

2016-11-09 01:08:59 UTC

Accession Number

CHEM002880

Identification

Common Name

Quizalofop-ethyl

Class

Small Molecule

Description

Quizalofop-ethyl is a selective, postemergence phenoxy herbicide. It is used to control annual and perennial grass weeds in potatoes, soybeans, sugar beets, peanuts vegetables, cotton and flax. The compound is absorbed from the leaf surface and is moved throughout the plant. It accumulates in the active growing regions of stems and roots.

Contaminant Sources

Clean Air Act Chemicals
HPV EPA Chemicals
My Exposome Chemicals
STOFF IDENT Compounds
T3DB toxins
ToxCast & Tox21 Chemicals

Contaminant Type

Ester
Ether
Herbicide
Organic Compound
Organochloride
Pesticide
Synthetic Compound

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Ethyl 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propionate	ChEBI
Ethyl 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propionic acid	Generator
Quizalofop-ethyl, (R)-isomer	MeSH
Quizalofop-ethyl, (S)-isomer	MeSH
Quizalofop-p-ethyl	MeSH

Chemical Formula

C₁₉H₁₇ClN₂O₄

Average Molecular Mass

372.802 g/mol

Monoisotopic Mass

372.088 g/mol

CAS Registry Number

76578-14-8

IUPAC Name

ethyl 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoate

Traditional Name

quizalofop-P-ethyl

SMILES

CCOC(=O)C(C)OC1=CC=C(OC2=NC3=C(C=C(Cl)C=C3)N=C2)C=C1

InChI Identifier

InChI=1S/C19H17ClN2O4/c1-3-24-19(23)12(2)25-14-5-7-15(8-6-14)26-18-11-21-17-10-13(20)4-9-16(17)22-18/h4-12H,3H2,1-2H3

InChI Key

OSUHJPCHFDQAIT-UHFFFAOYSA-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.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

2-phenoxypropionic acid esters

Direct Parent

2-phenoxypropionic acid esters

Alternative Parents

Substituents

2-phenoxypropionic acid ester
Diaryl ether
Phenoxyacetate
Diazanaphthalene
Quinoxaline
Phenol ether
Phenoxy compound
Alkyl aryl ether
Aryl chloride
Aryl halide
Pyrazine
Heteroaromatic compound
Carboxylic acid ester
Azacycle
Carboxylic acid derivative
Organoheterocyclic compound
Ether
Monocarboxylic acid or derivatives
Organohalogen compound
Carbonyl group
Organopnictogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organochloride
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

aromatic ether (CHEBI:81807 )
Phenoxy herbicides (C18530 )

Biological Properties

Status

Detected and Not Quantified

Origin

Exogenous

Cellular Locations

Membrane

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	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0093 g/L	ALOGPS
logP	4.26	ALOGPS
logP	4.39	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Basic)	0.058	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	70.54 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	95.37 m³·mol⁻¹	ChemAxon
Polarizability	37.44 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00ba-6293000000-13abdeaf0fbf4d1fdd73	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0296-4920000000-bb3b70f924c66355c002	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0006-4690000000-a8eb8fbf77b06a73a7e1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-00kf-5950000000-13336e32c2d3ce858408	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-00kf-5950000000-6842faea92a4c1d81a64	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0296-4920000000-d6ff4c0345017a7e828e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0002-0090000000-4f9a9511324f68a09abc	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-006x-2290000000-19c148404a1fae0574cd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0006-4690000000-f539857ab644ec66fd7b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0002-0090000000-f42a9598ee33a1d73281	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-00di-0029000000-039ac27cc6bb228c8cb3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-1029000000-3c6dea6c908aff25d0ce	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-5295000000-0cf5b826eb1db5ee9701	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00fr-7490000000-233e20550181678d7807	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-3019000000-0def9723caafadbef0ff	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00fs-5169000000-87cd59c5dc62d09755d2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-2930000000-f059964499670d9104ee	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0h94-5794000000-1003978ed3403e6c8dd6	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

HMDB0257063

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

Not Available

Chemspider ID

48336

ChEBI ID

137937

PubChem Compound ID

Not Available

Kegg Compound ID

C18530

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Quizalofop-ethyl (CHEM002880)

Structure for CHEM002880: Quizalofop-ethyl