ContaminantDB: Pyridaphenthion

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:38:52 UTC

Update Date

2016-11-09 01:13:44 UTC

Accession Number

CHEM008127

Identification

Common Name

Pyridaphenthion

Class

Small Molecule

Description

Contaminant Sources

My Exposome Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
O,O-Diethyl O-(6-oxo-1-phenyl-1,6-dihydropyridazin-3-yl) thiophosphate	ChEBI
Phosphorothioic acid, O-(1,6-dihydro-6-oxo-1-phenyl-3-pyridazinyl) O,O-diethyl ester	ChEBI
O,O-Diethyl O-(6-oxo-1-phenyl-1,6-dihydropyridazin-3-yl) thiophosphoric acid	Generator
Phosphorothioate, O-(1,6-dihydro-6-oxo-1-phenyl-3-pyridazinyl) O,O-diethyl ester	Generator
Pyridafenthion	MeSH
Ofunack	MeSH
O,O-Diethyl O-(3-oxo-2-phenyl-2H-pyridazin-6- yl) phosphorothioate	MeSH
Pyridaphenthion	MeSH

Chemical Formula

C₁₄H₁₇N₂O₄PS

Average Molecular Mass

340.330 g/mol

Monoisotopic Mass

340.065 g/mol

CAS Registry Number

119-12-0

IUPAC Name

O,O-diethyl O-6-oxo-1-phenyl-1,6-dihydropyridazin-3-yl phosphorothioate

Traditional Name

pyridaphenthion

SMILES

CCOP(=S)(OCC)OC1=NN(C(=O)C=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C14H17N2O4PS/c1-3-18-21(22,19-4-2)20-13-10-11-14(17)16(15-13)12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3

InChI Key

CXJSOEPQXUCJSA-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as aryl thiophosphates. These are organic compounds containing the thiophosphoric acid functional group or a derivative thereof, with the general structure ROP(OR')(OR'')=S, where at least one R-group is an aryl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic thiophosphoric acids and derivatives

Sub Class

Thiophosphoric acid esters

Direct Parent

Aryl thiophosphates

Alternative Parents

Substituents

Aryl thiophosphate
Thiophosphate triester
Pyridazinone
Monocyclic benzene moiety
Pyridazine
Benzenoid
Heteroaromatic compound
Lactam
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

organic thiophosphate (CHEBI:38881 )
organothiophosphate insecticide (CHEBI:38881 )
pyridazinone (CHEBI:38881 )
Organophosphorus insecticides (C18762 )

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	0.0057 g/L	ALOGPS
logP	3.33	ALOGPS
logP	3.19	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Basic)	-7.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	60.36 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	89.17 m³·mol⁻¹	ChemAxon
Polarizability	33.25 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	splash10-01ox-0029000000-7c35bdea6b0df82bdfd0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01p9-2297000000-5d44508aa9ec3c2d0abd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002f-9310000000-75c692df6a60509337a2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01pc-0927000000-f3334c38516cb3ae6677	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03kc-0973000000-2ce754daa16f2b2a1fc5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ue9-3970000000-598d50e13022fb753064	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

38881

PubChem Compound ID

8381

Kegg Compound ID

C18762

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Pyridaphenthion (CHEM008127)

Structure for CHEM008127: Pyridaphenthion