ContaminantDB: Ethoxyfen-ethyl

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:42:11 UTC

Update Date

2016-11-09 01:13:45 UTC

Accession Number

CHEM008266

Identification

Common Name

Ethoxyfen-ethyl

Class

Small Molecule

Description

Contaminant Sources

My Exposome Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Not Available

Chemical Formula

C₁₉H₁₆ClF₃O₅

Average Molecular Mass

416.780 g/mol

Monoisotopic Mass

416.064 g/mol

CAS Registry Number

131086-42-5

IUPAC Name

ethyl (2R)-2-{2-chloro-5-[4-(trifluoromethyl)phenoxy]benzoyloxy}propanoate

Traditional Name

ethyl (2R)-2-{2-chloro-5-[4-(trifluoromethyl)phenoxy]benzoyloxy}propanoate

SMILES

[H][C@](C)(OC(=O)C1=C(Cl)C=CC(OC2=CC=C(C=C2)C(F)(F)F)=C1)C(=O)OCC

InChI Identifier

InChI=1S/C19H16ClF3O5/c1-3-26-17(24)11(2)27-18(25)15-10-14(8-9-16(15)20)28-13-6-4-12(5-7-13)19(21,22)23/h4-11H,3H2,1-2H3/t11-/m1/s1

InChI Key

XSPXBDRGNLATSI-LLVKDONJSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylethers

Direct Parent

Diphenylethers

Alternative Parents

Substituents

Diphenylether
Diaryl ether
Trifluoromethylbenzene
Halobenzoic acid or derivatives
2-halobenzoic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Phenoxy compound
Phenol ether
Benzoyl
Halobenzene
Chlorobenzene
Dicarboxylic acid or derivatives
Aryl halide
Aryl chloride
Vinylogous halide
Carboxylic acid ester
Ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organofluoride
Organochloride
Organohalogen compound
Carbonyl group
Alkyl halide
Alkyl fluoride
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

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	0.0015 g/L	ALOGPS
logP	5.12	ALOGPS
logP	5.51	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	61.83 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	95.2 m³·mol⁻¹	ChemAxon
Polarizability	37.18 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-3409700000-a5bf4910ee6fd41c61af	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0gi1-7319100000-f6c548ed9f647f2958a6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00wc-9734000000-6f26b13a78789a9a4fe3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-7019500000-099d988f5db682645597	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-6009100000-50b257422041f35148e4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-02td-6987000000-6b346752eefd70804231	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

Not Available

PubChem Compound ID

90469697

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Ethoxyfen-ethyl (CHEM008266)

Structure for CHEM008266: Ethoxyfen-ethyl