ContaminantDB: Tralopyril

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

Record Information

Version

1.0

Creation Date

2016-05-22 04:33:51 UTC

Update Date

2016-11-09 01:15:39 UTC

Accession Number

CHEM017709

Identification

Common Name

Tralopyril

Class

Small Molecule

Description

A pyrrole resulting from the N-dealkylation of the ethoxymethyl group of chlorfenapyr. It is the active insecticide of the proinsecticide chlorfenapyr.

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-p-Chlorophenyl-4-bromo-5-trifluoromethyl-3-cyanopyrrole	ChEBI
4-Bromo-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile	ChEBI
4-Bromo-2-(4-chlorophenyl)-5-trifluoromethylpyrrole-3-carbonitrile	ChEBI
4-Bromo-2-(p-chlorophenyl)-5-(trifluoromethyl)-pyrrole-3-carbonitrile	ChEBI
4-Bromo-2-(p-chlorophenyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile	ChEBI
Tralopyril	MeSH
4-Bromo-2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile	MeSH

Chemical Formula

C₁₂H₅BrClF₃N₂

Average Molecular Mass

349.540 g/mol

Monoisotopic Mass

347.928 g/mol

CAS Registry Number

122454-29-9

IUPAC Name

4-bromo-2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile

Traditional Name

4-bromo-2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile

SMILES

FC(F)(F)C1=C(Br)C(C#N)=C(N1)C1=CC=C(Cl)C=C1

InChI Identifier

InChI=1S/C12H5BrClF3N2/c13-9-8(5-18)10(19-11(9)12(15,16)17)6-1-3-7(14)4-2-6/h1-4,19H

InChI Key

XNFIRYXKTXAHAC-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrroles

Sub Class

Substituted pyrroles

Direct Parent

Phenylpyrroles

Alternative Parents

Substituents

2-phenylpyrrole
Chlorobenzene
Halobenzene
Aryl bromide
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Nitrile
Carbonitrile
Azacycle
Organofluoride
Organochloride
Organobromide
Organohalogen compound
Organopnictogen compound
Organic nitrogen compound
Alkyl fluoride
Organonitrogen compound
Hydrocarbon derivative
Alkyl halide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	0.0017 g/L	ALOGPS
logP	4.55	ALOGPS
logP	4.65	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	10.95	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	39.58 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	69.83 m³·mol⁻¹	ChemAxon
Polarizability	26.43 Å³	ChemAxon
Number of Rings	2	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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0009000000-6ac3fa9acc73a06d4904	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0009000000-cbc58a7dd84d9d1ed35e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-0069000000-2ab3f16b7533a43a518a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0009000000-4d31bdcea9805911002b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0009000000-c952e0afb4fe309c28e6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-0029000000-ad586bedf53f8fffd49a	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

141497

PubChem Compound ID

183559

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=24994544

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=26694794

3. https://www.ncbi.nlm.nih.gov/pubmed/?term=27295630

4. https://www.ncbi.nlm.nih.gov/pubmed/?term=28843204

5. https://www.ncbi.nlm.nih.gov/pubmed/?term=28911738

Tralopyril (CHEM017709)

Structure for CHEM017709: Tralopyril