ContaminantDB: Quinalphos

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:37:13 UTC

Update Date

2016-11-09 01:13:43 UTC

Accession Number

CHEM008070

Identification

Common Name

Quinalphos

Class

Small Molecule

Description

Contaminant Sources

HPV EPA Chemicals
My Exposome Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Bayrusil	ChEBI
Diethyl O-(2-quinoxalyl) phosphorothioate	ChEBI
Diethyl O-(quinoxalin-2-yl) thiophosphate	ChEBI
O,O-Diethyl O-quinoxalin-2-yl thiophosphate	ChEBI
Phosphorothioic acid, O,O-diethyl O-(2-quinoxalinyl) ester	ChEBI
Diethyl O-(2-quinoxalyl) phosphorothioic acid	Generator
Diethyl O-(quinoxalin-2-yl) thiophosphoric acid	Generator
O,O-Diethyl O-quinoxalin-2-yl thiophosphoric acid	Generator
Phosphorothioate, O,O-diethyl O-(2-quinoxalinyl) ester	Generator
Diethoxy-quinoxalin-2-yloxy-sulphanylidene-$l^{5}-phosphane	Generator
Bayer 77049	MeSH
Quinalphos	MeSH
Diethylquinalphione	MeSH
Ekalux	MeSH
O,O-Diethyl-O-(quinoxalinyl-(2))thionophosphate	MeSH
O,O-Diethyl-O-(quinoxalyl)phosphorothioate	MeSH

Chemical Formula

C₁₂H₁₅N₂O₃PS

Average Molecular Mass

298.300 g/mol

Monoisotopic Mass

298.054 g/mol

CAS Registry Number

13593-03-8

IUPAC Name

O,O-diethyl O-quinoxalin-2-yl phosphorothioate

Traditional Name

savall

SMILES

CCOP(=S)(OCC)OC1=NC2=CC=CC=C2N=C1

InChI Identifier

InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-12-9-13-10-7-5-6-8-11(10)14-12/h5-9H,3-4H2,1-2H3

InChI Key

JYQUHIFYBATCCY-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as quinoxalines. Quinoxalines are compounds containing a quinoxaline moiety, a bicyclic heterocycle made up of a benzene ring fused to a pyrazine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Benzodiazines

Direct Parent

Quinoxalines

Alternative Parents

Substituents

Quinoxaline
Aryl thiophosphate
Thiophosphate triester
Thiophosphoric acid ester
Pyrazine
Organic thiophosphoric acid or derivatives
Benzenoid
Heteroaromatic compound
Azacycle
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

organic thiophosphate (CHEBI:8712 )
organothiophosphate insecticide (CHEBI:8712 )
Organophosphorus insecticides (C11030 )

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	0.028 g/L	ALOGPS
logP	3.51	ALOGPS
logP	3.3	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Basic)	0.21	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	53.47 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	77.07 m³·mol⁻¹	ChemAxon
Polarizability	29.2 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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00xu-1490000000-bab655bc60f6278e0b8d	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-006t-0090000000-efb2bc5b689d1a9e7ab5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dl-1190000000-66d49e5b5195799dc24f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-8910000000-1c099bd0e26718293fca	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0gba-0290000000-1c6d6fadda410e175b7e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00xu-0590000000-e041c9d49c22bf14b803	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-1890000000-cdcd6adce3bea6f7fbef	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

HMDB0257033

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

Quinalphos

Chemspider ID

24335

ChEBI ID

8712

PubChem Compound ID

Not Available

Kegg Compound ID

C11030

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Quinalphos (CHEM008070)

Structure for CHEM008070: Quinalphos