ContaminantDB: Fluazifop-butyl

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (3)XML

Record Information

Version

1.0

Creation Date

2013-04-25 07:56:51 UTC

Update Date

2016-11-09 01:08:58 UTC

Accession Number

CHEM002801

Identification

Common Name

Fluazifop-butyl

Class

Small Molecule

Description

Fluazifop-butyl is an aryloxyphenoxypropionic herbicide used for postemergence control of annual and perennial grass weeds. This substance is a derivative of fluazifop. Fluazifop-butyl is a different compound than either fluazifop or fluazifop-p-butyl. Both the chemical structures and the toxicities of these compounds are different. Fluazifop-p-butyl formulations can contain some fluazifop-butyl.

Contaminant Sources

Clean Air Act Chemicals
HPV EPA Chemicals
T3DB toxins
ToxCast & Tox21 Chemicals

Contaminant Type

Ester
Ether
Herbicide
Organic Compound
Organofluoride
Pesticide
Synthetic Compound

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Fluazifop-butyl, (+-)-isomer	MeSH
Fluazifop-butyl, (S)-isomer	MeSH
Fluazifop-butyl, (R)-isomer	MeSH

Chemical Formula

C₁₉H₂₀F₃NO₄

Average Molecular Mass

383.362 g/mol

Monoisotopic Mass

383.134 g/mol

CAS Registry Number

69806-50-4

IUPAC Name

butyl 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate

Traditional Name

fusilade

SMILES

CCCCOC(=O)C(C)OC1=CC=C(OC2=NC=C(C=C2)C(F)(F)F)C=C1

InChI Identifier

InChI=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

InChI Key

VAIZTNZGPYBOGF-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
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 Framework

Aromatic heteromonocyclic compounds

External Descriptors

aromatic ether (CHEBI:5097 )

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	0.0031 g/L	ALOGPS
logP	4.86	ALOGPS
logP	5.09	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Basic)	0.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	57.65 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	92.11 m³·mol⁻¹	ChemAxon
Polarizability	36.7 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a59-8091000000-2b8d619eea150a4792b7	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-001i-0019000000-b0f1c4b0b33e4972089e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-001i-0092000000-6d191c1c26944c3f3fd7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-000f-9280000000-b96d1ae098e0c1556793	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-000x-5190000000-828dcde46313614790e1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0006-9460000000-97319d290772f84f9f97	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-001i-0019000000-cee769fc69cac8849bbc	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-000x-5190000000-6199bc42e11ccc6fe811	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-00kf-9830000000-96ea29959bce6dbde09f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-001i-0093000000-7411ae83cac9706361ac	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0f8c-3090000000-800896d901b728c92d96	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0006-9460000000-0227fc7cd4973029f9d2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-000f-6390000000-e45750265a84c412d7e6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0f76-4190000000-579e1740e231ab7f24cd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-053r-3029000000-c312c444eab9c43d83aa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9153000000-d99dadceeec0ca78424b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9360000000-3f78140c08d4f0d117df	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-053r-3029000000-1b86d11702527cf3de3e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0pb9-4159000000-2b1c64be8de56e530025	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0pb9-2940000000-ce12649a421bf1c5defc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0019000000-65ae134c482bebb85677	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-1095000000-15aa0e98db885c583abe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-4490000000-df85c6a40d94811590a7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0109000000-a8525022a6f9821f41e0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0h90-9565000000-f477edeab4ceeedec9d6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0w29-1790000000-1a0097aba221d5d58c44	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-001i-4391000000-8f8562a82faa5ee3f41a	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

Not Available

Chemspider ID

Not Available

ChEBI ID

132963

PubChem Compound ID

50897

Kegg Compound ID

C11029

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Fluazifop-butyl (CHEM002801)

Structure for CHEM002801: Fluazifop-butyl