ContaminantDB: Halfenprox

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:42:53 UTC

Update Date

2016-11-09 01:13:46 UTC

Accession Number

CHEM008290

Identification

Common Name

Halfenprox

Class

Small Molecule

Description

An aromatic ether the is the 3-phenoxybenzyl ether of 2-(4-difluorobromomethoxyphenyl)-2-methylpropanol.

Contaminant Sources

My Exposome Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
2-(4-Difluorobromomethoxyphenyl)-2-methylpropyl 3-phenoxybenzyl ether	ChEBI
3-Phenoxybenzyl 2-(4-difluorobromomethoxyphenyl)-2-methylpropyl ether	ChEBI
Fubfenprox	ChEBI

Chemical Formula

C₂₄H₂₃BrF₂O₃

Average Molecular Mass

477.346 g/mol

Monoisotopic Mass

476.080 g/mol

CAS Registry Number

111872-58-3

IUPAC Name

1-({2-[4-(bromodifluoromethoxy)phenyl]-2-methylpropoxy}methyl)-3-phenoxybenzene

Traditional Name

halfenprox

SMILES

CC(C)(COCC1=CC(OC2=CC=CC=C2)=CC=C1)C1=CC=C(OC(F)(F)Br)C=C1

InChI Identifier

InChI=1S/C24H23BrF2O3/c1-23(2,19-11-13-21(14-12-19)30-24(25,26)27)17-28-16-18-7-6-10-22(15-18)29-20-8-4-3-5-9-20/h3-15H,16-17H2,1-2H3

InChI Key

WIFXJBMOTMKRMM-UHFFFAOYSA-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
Benzylether
Phenylpropane
Phenoxy compound
Phenol ether
Trihalomethane
Dialkyl ether
Ether
Organofluoride
Organobromide
Organohalogen compound
Alkyl fluoride
Halomethane
Alkyl bromide
Organic oxygen compound
Alkyl halide
Organooxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

organofluorine compound (CHEBI:39368 )
organobromine compound (CHEBI:39368 )
aromatic ether (CHEBI:39368 )

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	0.00013 g/L	ALOGPS
logP	6.93	ALOGPS
logP	7.97	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	27.69 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	105.17 m³·mol⁻¹	ChemAxon
Polarizability	44.25 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	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000900000-8657e1b4b748ad98db88	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0030900000-bbf447931f3875936b5c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udl-9371100000-4aea6530cd4c684dbc4a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0000900000-96152833bdf8c4fc39da	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0010900000-af412d34e1b5f04a4ac1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01vo-6391100000-3f35ad314ad5de85ef25	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

39368

PubChem Compound ID

10140464

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

Halfenprox (CHEM008290)

Structure for CHEM008290: Halfenprox