ContaminantDB: Pyridate

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:39:16 UTC

Update Date

2016-11-09 01:13:44 UTC

Accession Number

CHEM008141

Identification

Common Name

Pyridate

Class

Small Molecule

Description

Not Available

Contaminant Sources

My Exposome Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[(6-Chloro-3-phenylpyridazin-4-yl)oxy](octylsulphanyl)methanone	Generator
O-(6-chloro-3-Phenyl-4-pyridazinyl)carbonothioic acid S-octyl ester	MeSH
Pyridate	MeSH

Chemical Formula

C₁₉H₂₃ClN₂O₂S

Average Molecular Mass

378.920 g/mol

Monoisotopic Mass

378.117 g/mol

CAS Registry Number

55512-33-9

IUPAC Name

[(6-chloro-3-phenylpyridazin-4-yl)oxy](octylsulfanyl)methanone

Traditional Name

pyridate

SMILES

CCCCCCCCSC(=O)OC1=CC(Cl)=NN=C1C1=CC=CC=C1

InChI Identifier

InChI=1S/C19H23ClN2O2S/c1-2-3-4-5-6-10-13-25-19(23)24-16-14-17(20)21-22-18(16)15-11-8-7-9-12-15/h7-9,11-12,14H,2-6,10,13H2,1H3

InChI Key

JTZCTMAVMHRNTR-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylpyridazines. These are organic compounds containing a pyridazine ring substituted by a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyridazines and derivatives

Direct Parent

Phenylpyridazines

Alternative Parents

Substituents

Phenylpyridazine
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Monothioacetal
Heteroaromatic compound
Thiocarbonic acid derivative
Carbonic acid derivative
Azacycle
Sulfenyl compound
Organic oxide
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

pyridazines (CHEBI:81971 )
Pesticides (C18803 )

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	0.00039 g/L	ALOGPS
logP	6.12	ALOGPS
logP	6.61	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Basic)	0.13	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.08 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	105.77 m³·mol⁻¹	ChemAxon
Polarizability	41.31 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	0	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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ir0-9701000000-977d7c40fa7d9843260d	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0pvi-9830000000-e2017966298680d6d1cf	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0a4i-1090000000-5cf0c2d8c3a869e87614	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0a4i-4490000000-b207aaeb03bf70c06a22	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-0a4i-0095000000-167b1e3c7073edd119d9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0a4i-1090000000-50dc22975ba1f0e3d2ce	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a6r-0975000000-b89bec7859afc878b5ed	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-6911000000-d4e0a61604f07ef416f2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9420000000-efcd8ce488475714e2d4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-05di-0966000000-4519b39488c339e4070f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00xr-0932000000-29bc04142281e60c8002	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-08fr-8890000000-4dc324281db136595e9b	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

HMDB0256961

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

37831

ChEBI ID

Not Available

PubChem Compound ID

Not Available

Kegg Compound ID

C18803

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Pyridate (CHEM008141)

Structure for CHEM008141: Pyridate