ContaminantDB: Fluazifop-P (free acid)

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 10:07:04 UTC

Update Date

2016-11-09 01:22:47 UTC

Accession Number

CHEM042709

Identification

Common Name

Fluazifop-P (free acid)

Class

Small Molecule

Description

A monocarboxylic acid that is propanoic acid substituted by a 4-{oxy}phenoxy group at position 2.

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate	Generator
Fluazifop, (+-)-isomer	MeSH
Fluazifop, sodium salt	MeSH

Chemical Formula

C₁₅H₁₂F₃NO₄

Average Molecular Mass

327.259 g/mol

Monoisotopic Mass

327.072 g/mol

CAS Registry Number

69335-91-7

IUPAC Name

2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid

Traditional Name

fluazifop

SMILES

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

InChI Identifier

InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21)

InChI Key

YUVKUEAFAVKILW-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as aryloxyphenoxypropionic acids. These are aromatic compounds containing a phenoxypropionic acid that is para-substituted with an aryl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

2-phenoxypropionic acids

Direct Parent

Aryloxyphenoxypropionic acids

Alternative Parents

Substituents

Aryloxyphenoxypropionic acid
Diaryl ether
Phenoxyacetate
Phenoxy compound
Phenol ether
Alkyl aryl ether
Pyridine
Heteroaromatic compound
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Azacycle
Organonitrogen compound
Organofluoride
Organohalogen compound
Alkyl halide
Organic oxygen compound
Alkyl fluoride
Organooxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

organofluorine compound (CHEBI:83598 )
aromatic ether (CHEBI:83598 )
monocarboxylic acid (CHEBI:83598 )
Phenoxy herbicides (C18527 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

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

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.027 g/L	ALOGPS
logP	3.44	ALOGPS
logP	3.62	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	2.88	ChemAxon
pKa (Strongest Basic)	0.79	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	68.65 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	73.47 m³·mol⁻¹	ChemAxon
Polarizability	27.83 Å³	ChemAxon
Number of Rings	2	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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-2391000000-37b872e884635f4f720a	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 (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Negative	splash10-0ufr-0097000000-f5416dd3a29a71f0a678	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-0udi-0090000000-8464397cd1e14c9069d5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-004i-0009000000-9ec018667c4b4e78b22c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0kai-1090000000-08d9ef4f6224f7b58901	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-001i-0090000000-8e8c310689f2e7551e5e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0hi6-3940000000-63e2695fed23125d7bb4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0kai-1090000000-11572bee83f46a64b739	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0059-0098000000-3da371cd8761fa7b53f0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0kbu-2190000000-a0ca7661bd777d1532a8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0fvu-4590000000-b84d0888b7d67d76497c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-004i-0009000000-f5142961c28725c61848	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-001i-0090000000-5098ecebe2ca583e49b8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0059-0098000000-23e0e41e9af1f170e5d3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0hi6-3950000000-7e92f4ad6e779c8e630a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0kbu-2190000000-a51cef8e21f36c059019	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0fbl-4590000000-955c527c57f548387a96	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Negative	splash10-0ufr-0097000000-f752a4f9e60b7488578b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-0udi-0090000000-7bcf28694cc32f33392d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-0udi-0090000000-9017e958bec356cb0a4b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01t9-0019000000-7115c0045d1b001c824c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-3293000000-df265b05519b9f45b14b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-9470000000-cc8ae86bc74bedec9d98	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0019000000-de09c04c70f8863bb629	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ufr-0197000000-17d2cadf02a64746ad14	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a59-0910000000-0f2ba3e939bd2d6d3d04	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)

Not Available

Uses/Sources

Not Available

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

83598

PubChem Compound ID

91701

Kegg Compound ID

C18527

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Fluazifop-P (free acid) (CHEM042709)

Structure for CHEM042709: Fluazifop-P (free acid)