ContaminantDB: Pirimifos-ethyl

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:48:31 UTC

Update Date

2016-11-09 01:09:22 UTC

Accession Number

CHEM004520

Identification

Common Name

Pirimifos-ethyl

Class

Small Molecule

Description

Not Available

Contaminant Sources

Clean Air Act Chemicals
My Exposome Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Pirimiphosethyl	Kegg
O-2-(Diethylamino)-6-methylpyrimidin-4-yl O,O-diethyl phosphorothioic acid	Generator
Pirimicid	MeSH
Pirimiphos-ethyl	MeSH
O-(2-diethylamino-6-Methyl-4-pyrimidinyl) O,O-diethyl phosphorothioate	MeSH

Chemical Formula

C₁₃H₂₄N₃O₃PS

Average Molecular Mass

333.390 g/mol

Monoisotopic Mass

333.128 g/mol

CAS Registry Number

23505-41-1

IUPAC Name

O-2-(diethylamino)-6-methylpyrimidin-4-yl O,O-diethyl phosphorothioate

Traditional Name

pirimiphos ethyl

SMILES

CCOP(=S)(OCC)OC1=NC(=NC(C)=C1)N(CC)CC

InChI Identifier

InChI=1S/C13H24N3O3PS/c1-6-16(7-2)13-14-11(5)10-12(15-13)19-20(21,17-8-3)18-9-4/h10H,6-9H2,1-5H3

InChI Key

TZBPRYIIJAJUOY-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as pyrimidinyl phosphorothioates. These are organic compounds containing the thiophosphoric acid functional group or a derivative thereof, with the general structure ROP(OR')(OR'')=S, where R= pyrimidine, R' = organyl group , and R\" = any atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic thiophosphoric acids and derivatives

Sub Class

Thiophosphoric acid esters

Direct Parent

Pyrimidinyl phosphorothioates

Alternative Parents

Substituents

Pyrimidinyl phosphorothioate
Dialkylarylamine
Thiophosphate triester
Aminopyrimidine
Pyrimidine
Heteroaromatic compound
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

organic thiophosphate (CHEBI:82146 )
Organophosphorus insecticides (C19012 )

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	0.099 g/L	ALOGPS
logP	4.22	ALOGPS
logP	3.68	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Basic)	5.09	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	56.71 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	90.81 m³·mol⁻¹	ChemAxon
Polarizability	34.86 Å³	ChemAxon
Number of Rings	1	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	splash10-053r-0229000000-a6f852451392fdb45c57	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-056r-0595000000-da65673b93b5afcc6291	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03mr-7930000000-43cf3652f81d0f0780a3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0ue9-1539000000-debdd94820a67685e303	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fmi-0983000000-77abe551d175e7c498e5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00g0-0890000000-ead37833bdb5ddcb5e16	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

31957

Kegg Compound ID

C19012

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Pirimifos-ethyl (CHEM004520)

Structure for CHEM004520: Pirimifos-ethyl