ContaminantDB: pyridalyl

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

Record Information

Version

1.0

Creation Date

2016-06-03 13:45:05 UTC

Update Date

2016-11-09 01:23:25 UTC

Accession Number

CHEM045843

Identification

Common Name

pyridalyl

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(3-(2,6-Dichloro-4-((3,3-dichloro-2-propen-1-yl)oxy)phenoxy)propoxy)-5-(trifluoromethyl)pyridine	MeSH

Chemical Formula

C₁₈H₁₄Cl₄F₃NO₃

Average Molecular Mass

491.110 g/mol

Monoisotopic Mass

488.968 g/mol

CAS Registry Number

179101-81-6

IUPAC Name

2-(3-{2,6-dichloro-4-[(3,3-dichloroprop-2-en-1-yl)oxy]phenoxy}propoxy)-5-(trifluoromethyl)pyridine

Traditional Name

pyridalyl

SMILES

FC(F)(F)C1=CN=C(OCCCOC2=C(Cl)C=C(OCC=C(Cl)Cl)C=C2Cl)C=C1

InChI Identifier

InChI=1S/C18H14Cl4F3NO3/c19-13-8-12(27-7-4-15(21)22)9-14(20)17(13)29-6-1-5-28-16-3-2-11(10-26-16)18(23,24)25/h2-4,8-10H,1,5-7H2

InChI Key

AEHJMNVBLRLZKK-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Halobenzenes

Direct Parent

Dichlorobenzenes

Alternative Parents

Substituents

Phenoxy compound
1,3-dichlorobenzene
Phenol ether
Alkyl aryl ether
Aryl chloride
Aryl halide
Pyridine
Heteroaromatic compound
Ketene acetal or derivatives
Ether
Azacycle
Chloroalkene
Haloalkene
Vinyl chloride
Vinyl halide
Organoheterocyclic compound
Organofluoride
Organochloride
Organohalogen compound
Alkyl fluoride
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Alkyl halide
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

organochlorine insecticide (CHEBI:38887 )
dichlorobenzene (CHEBI:38887 )
organofluorine insecticide (CHEBI:38887 )

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	0.00031 g/L	ALOGPS
logP	6.4	ALOGPS
logP	6.31	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Basic)	1.75	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	40.58 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	117.7 m³·mol⁻¹	ChemAxon
Polarizability	43 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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	splash10-000i-0242900000-1884d750a82356ff80c5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-1943100000-3fbfee8ff81734830deb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pb9-2930000000-cdfe4ceab65106cc2298	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0019-1257900000-732f6d4cab7b7d9cf984	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-1796200000-d3b5224703b9658dba99	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03l0-0920000000-3e79d26cf6d55ef63e66	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

38887

PubChem Compound ID

11488729

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

pyridalyl (CHEM045843)

Structure for CHEM045843: pyridalyl