ContaminantDB: Pyriftalid

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:42:40 UTC

Update Date

2016-11-09 01:13:46 UTC

Accession Number

CHEM008282

Identification

Common Name

Pyriftalid

Class

Small Molecule

Description

Not Available

Contaminant Sources

My Exposome Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
7-[(4,6-Dimethoxypyrimidin-2-yl)sulphanyl]-3-methyl-1,3-dihydro-2-benzofuran-1-one	Generator
Pyriftalid	MeSH

Chemical Formula

C₁₅H₁₄N₂O₄S

Average Molecular Mass

318.350 g/mol

Monoisotopic Mass

318.067 g/mol

CAS Registry Number

135186-78-6

IUPAC Name

7-[(4,6-dimethoxypyrimidin-2-yl)sulfanyl]-3-methyl-1,3-dihydro-2-benzofuran-1-one

Traditional Name

7-[(4,6-dimethoxypyrimidin-2-yl)sulfanyl]-3-methyl-3H-2-benzofuran-1-one

SMILES

COC1=CC(OC)=NC(SC2=CC=CC3=C2C(=O)OC3C)=N1

InChI Identifier

InChI=1S/C15H14N2O4S/c1-8-9-5-4-6-10(13(9)14(18)21-8)22-15-16-11(19-2)7-12(17-15)20-3/h4-8H,1-3H3

InChI Key

RRKHIAYNPVQKEF-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Thioethers

Sub Class

Aryl thioethers

Direct Parent

Diarylthioethers

Alternative Parents

Substituents

Diarylthioether
Benzofuranone
Isobenzofuranone
Phthalide
Isocoumaran
Thiophenol ether
Alkyl aryl ether
Pyrimidine
Vinylogous thioester
Benzenoid
Heteroaromatic compound
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Ether
Monocarboxylic acid or derivatives
Oxacycle
Azacycle
Sulfenyl compound
Organoheterocyclic compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

2-benzofurans (CHEBI:81779 )
Pesticides (C18485 )

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	0.062 g/L	ALOGPS
logP	3.03	ALOGPS
logP	3.76	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	13.54	ChemAxon
pKa (Strongest Basic)	0.73	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	70.54 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	83.9 m³·mol⁻¹	ChemAxon
Polarizability	31.31 Å³	ChemAxon
Number of Rings	3	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	splash10-02vi-0859000000-aa9ffae1444066e023fb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kb-0954000000-2a0a222bf2ac712a50c5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-06w9-4930000000-7ff642950f609d72f1c2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-2259000000-69484645cd7b731ca7f5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9110000000-eab34b31ec1da9590a8d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9100000000-5864d0a674b7d5664d55	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

9948894

Kegg Compound ID

C18485

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Pyriftalid (CHEM008282)

Structure for CHEM008282: Pyriftalid