ContaminantDB: Fluxofenim

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

Record Information

Version

1.0

Creation Date

2016-05-22 04:59:53 UTC

Update Date

2016-11-09 01:15:44 UTC

Accession Number

CHEM018106

Identification

Common Name

Fluxofenim

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
Fluxofenim	MeSH

Chemical Formula

C₁₂H₁₁ClF₃NO₃

Average Molecular Mass

309.670 g/mol

Monoisotopic Mass

309.038 g/mol

CAS Registry Number

88485-37-4

IUPAC Name

[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene][(1,3-dioxolan-2-yl)methoxy]amine

Traditional Name

[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene](1,3-dioxolan-2-ylmethoxy)amine

SMILES

FC(F)(F)C(=NOCC1OCCO1)C1=CC=C(Cl)C=C1

InChI Identifier

InChI=1S/C12H11ClF3NO3/c13-9-3-1-8(2-4-9)11(12(14,15)16)17-20-7-10-18-5-6-19-10/h1-4,10H,5-7H2

InChI Key

UKSLKNUCVPZQCQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as chlorobenzenes. Chlorobenzenes are compounds containing one or more chlorine atoms attached to a benzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Halobenzenes

Direct Parent

Chlorobenzenes

Alternative Parents

Substituents

Chlorobenzene
Aryl chloride
Aryl halide
Meta-dioxolane
Acetal
Oxacycle
Organoheterocyclic compound
Organic nitrogen compound
Organonitrogen compound
Organofluoride
Organochloride
Organohalogen compound
Organooxygen compound
Hydrocarbon derivative
Organopnictogen compound
Alkyl halide
Alkyl fluoride
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

organochlorine compound (CHEBI:81924 )
Pesticides (C18735 )

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	0.025 g/L	ALOGPS
logP	3.04	ALOGPS
logP	3.72	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Basic)	-0.46	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	40.05 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	65.44 m³·mol⁻¹	ChemAxon
Polarizability	26.45 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-4029000000-2d53a93c4447baa1e6c8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-8966000000-fe30a6b46587430f5021	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-08fr-9630000000-0f2c60b5da43dca472dd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-1529000000-a9ac380b2b5d441aea01	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-1392000000-6ca37394a03844a2ebbd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-08fr-7940000000-7499b1306bdac9ea2fa8	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

91747

Kegg Compound ID

C18735

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Fluxofenim (CHEM018106)

Structure for CHEM018106: Fluxofenim