ContaminantDB: Etoxazole

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (26)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

CHEM002795

Identification

Common Name

Etoxazole

Class

Small Molecule

Description

Etoxazole is an insecticide use to control spider mites infesting indoor (greenhouse, lath and shade house) grown ornamental crops including flowering and foliage crops, ground covers, shrubs and trees and non-bearing fruit and nuts trees. Etoxazole is a member of the oxazoline class of insecticides. It kills mite eggs and nymphs and prevents adults from laying viable eggs. Etoxazole is readily absorbed by the plant and will translocate locally in the leaf. The insecticidal mode of action of etoxazole is chitin biosynthesis inhibition. Etoxazole induces moulting defects in fall armyworm larvae similar to those caused by benzoylphenylureas, a well-known class of insecticidal chitin biosynthesis inhibitors.

Contaminant Sources

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

Contaminant Type

Ether
Insecticide
Organic Compound
Organofluoride
Pesticide
Synthetic Compound

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(2,6-Difluorophenyl)-4-(4-(1,1-dimethylethyl)-2-ethoxyphenyl)-4,5-dihydrooxazole	ChEBI

Chemical Formula

C₂₁H₂₃F₂NO₂

Average Molecular Mass

359.410 g/mol

Monoisotopic Mass

359.170 g/mol

CAS Registry Number

153233-91-1

IUPAC Name

4-(4-tert-butyl-2-ethoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole

Traditional Name

etoxazole

SMILES

CCOC1=C(C=CC(=C1)C(C)(C)C)C1COC(=N1)C1=C(F)C=CC=C1F

InChI Identifier

InChI=1S/C21H23F2NO2/c1-5-25-18-11-13(21(2,3)4)9-10-14(18)17-12-26-20(24-17)19-15(22)7-6-8-16(19)23/h6-11,17H,5,12H2,1-4H3

InChI Key

IXSZQYVWNJNRAL-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropanes

Direct Parent

Phenylpropanes

Alternative Parents

Substituents

Phenylpropane
Phenol ether
Phenoxy compound
Alkyl aryl ether
Fluorobenzene
Halobenzene
Aryl halide
Aryl fluoride
Oxazoline
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Oxacycle
Ether
Organopnictogen compound
Organofluoride
Organohalogen compound
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

organofluorine acaricide (CHEBI:39329 )
Acaricides (C18495 )

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, crystalline powder.

Experimental Properties

Property	Value
Melting Point	101-102 deg C
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.00038 g/L	ALOGPS
logP	5.39	ALOGPS
logP	5.62	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Basic)	0.74	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	30.82 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	97.93 m³·mol⁻¹	ChemAxon
Polarizability	38.25 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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	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 - 45V, Positive	splash10-0006-1900000000-bb465a0a117aceb8302b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0006-1914000000-c753804021ca753da082	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0006-1900000000-901f260890684b595def	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-03di-0009000000-042fb6a24ef1d0940223	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0006-2900000000-e1d41f460f61730b1cdd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0006-1900000000-aad8845381e22d1b6ada	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0009000000-adcdc87523fa23794bc9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01q9-0915000000-0dddd9cc87246724f8b7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002f-0900000000-d22b3c2be066856471c4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0309000000-fb80bb0f9f664f56e8e5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-1907000000-b4c56495314b67ae78b8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-0913000000-3ced7b7c7e64058ef691	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0009000000-76c6efa3ab18b5c21a17	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03e9-0219000000-0edf420f638b046ec49f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-0913000000-7b3a79f15d729f89bfb1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0009000000-c108d1300321d4a3e383	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0109000000-2f29350304289786d9e4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01ox-3946000000-7c6b444ee712f6681764	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	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

HMDB0252119

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

Chemspider ID

ChEBI ID

PubChem Compound ID

Kegg Compound ID

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Etoxazole (CHEM002795)

Structure for CHEM002795: Etoxazole