ContaminantDB: Quinoxyfen

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (15)XML

Record Information

Version

1.0

Creation Date

2014-08-29 06:51:45 UTC

Update Date

2016-11-09 01:09:09 UTC

Accession Number

CHEM003493

Identification

Common Name

Quinoxyfen

Class

Small Molecule

Description

Quinoxyfen is a fungicide used mainly to control Erysiphe graminis - powdery mildew in cereals. It functions systemically with protective properties, translocates and inhibits appressoria development stopping infections.

Contaminant Sources

My Exposome Chemicals
STOFF IDENT Compounds
T3DB toxins
ToxCast & Tox21 Chemicals

Contaminant Type

Ether
Fungicide
Organic Compound
Organochloride
Organofluoride
Pesticide
Synthetic Compound

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5,7-Dichloro-4-quinolyl 4-fluorophenyl ether	ChEBI
DE 795	ChEBI
HSDB 7946	ChEBI
5,7-dichloro-4-(4-Fluorophenoxy)quinoline	MeSH

Chemical Formula

C₁₅H₈Cl₂FNO

Average Molecular Mass

308.135 g/mol

Monoisotopic Mass

306.997 g/mol

CAS Registry Number

124495-18-7

IUPAC Name

5,7-dichloro-4-(4-fluorophenoxy)quinoline

Traditional Name

5,7-dichloro-4-(4-fluorophenoxy)quinoline

SMILES

FC1=CC=C(OC2=CC=NC3=CC(Cl)=CC(Cl)=C23)C=C1

InChI Identifier

InChI=1S/C15H8Cl2FNO/c16-9-7-12(17)15-13(8-9)19-6-5-14(15)20-11-3-1-10(18)2-4-11/h1-8H

InChI Key

WRPIRSINYZBGPK-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Diarylethers

Alternative Parents

Substituents

Diaryl ether
Haloquinoline
Chloroquinoline
Quinoline
Phenoxy compound
Phenol ether
Fluorobenzene
Halobenzene
Benzenoid
Pyridine
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Aryl chloride
Heteroaromatic compound
Organoheterocyclic compound
Azacycle
Hydrocarbon derivative
Organohalogen compound
Organic nitrogen compound
Organochloride
Organofluoride
Organonitrogen compound
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

aromatic ether (CHEBI:82040 )
quinolines (CHEBI:82040 )
organochlorine compound (CHEBI:82040 )
monofluorobenzenes (CHEBI:82040 )
Pesticides (C18892 )

Biological Properties

Status

Detected and Not Quantified

Origin

Exogenous

Cellular Locations

Membrane

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB Link	KEGG Link
Quinolines	Not Available	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	0.0015 g/L	ALOGPS
logP	5.06	ALOGPS
logP	4.98	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Basic)	3.93	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	22.12 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	76.05 m³·mol⁻¹	ChemAxon
Polarizability	28.04 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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	splash10-0a59-7697000000-82ae689be8553eba1c0e	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0a4i-0009000000-a0d6df0fc2973dbf625e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0a4i-0039000000-052d2e24338d0bd29008	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-0a4i-0009000000-625950c22c8e9910ac2f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-01ot-0893000000-4dd61e04a25e39395629	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-03dj-0960000000-41cf10018887349734a5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0bt9-0019000000-3c446ef1a52c2f4803fe	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0bt9-0009000000-47331f039f1ea1b7ccdd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0bt9-0019000000-a03beee32a7c73c3b174	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-03di-2930000000-2e197cde8ce02a5a8b8e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0ab9-0097000000-ddfd77194e08dc52dc69	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 55V, Positive	splash10-00di-0090000000-5597da436148bdc76b05	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-03dj-0960000000-740d3a63864a39b2bd95	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0bt9-0009000000-7de05206d147d600c7d5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 80V, Positive	splash10-03dj-0960000000-117dddf1c44a4bb14270	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 55V, Positive	splash10-0a4i-0359000000-7849ddef270cf52c16b6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-03di-1970000000-7c0657e7952073bc7921	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0702-0491000000-c93c3683fffbd0dba540	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0a4i-0019000000-2278d9cf2d8721ef9c16	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0009000000-1811537273e80d4bc4e8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0009000000-1811537273e80d4bc4e8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-2359000000-f6afb02757ab1564ce58	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0009000000-2009c9cf6ef23d95aef5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0009000000-6f15f1dee593f4ca8c45	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-06vi-0192000000-970b1016e1640696e201	Spectrum