ContaminantDB: Azinphos-ethyl

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:43:21 UTC

Update Date

2016-11-09 01:09:20 UTC

Accession Number

CHEM004388

Identification

Common Name

Azinphos-ethyl

Class

Small Molecule

Description

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
3,4-Dihydro-4-oxo-3-benzotriazinylmethyl O,O-diethyl phosphorodithioate	ChEBI
Azinphos ethyl	ChEBI
Ethyl azinphos	ChEBI
Gusathion	ChEBI
O,O-Diethyl S-((4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl) phosphorodithioate	ChEBI
Phosphorodithioic acid, O,O-diethyl S-((4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl) ester	ChEBI
3,4-Dihydro-4-oxo-3-benzotriazinylmethyl O,O-diethyl phosphorodithioic acid	Generator
O,O-Diethyl S-((4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl) phosphorodithioic acid	Generator
Phosphorodithioate, O,O-diethyl S-((4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl) ester	Generator
3-(Diethoxyphosphinothioylsulphanylmethyl)-1,2,3-benzotriazin-4-one	Generator
Ethylazinphos	MeSH

Chemical Formula

C₁₂H₁₆N₃O₃PS₂

Average Molecular Mass

345.370 g/mol

Monoisotopic Mass

345.037 g/mol

CAS Registry Number

2642-71-9

IUPAC Name

O,O-diethyl {[(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)methyl]sulfanyl}phosphonothioate

Traditional Name

bionex

SMILES

CCOP(=S)(OCC)SCN1N=NC2=CC=CC=C2C1=O

InChI Identifier

InChI=1S/C12H16N3O3PS2/c1-3-17-19(20,18-4-2)21-9-15-12(16)10-7-5-6-8-11(10)13-14-15/h5-8H,3-4,9H2,1-2H3

InChI Key

RQVGAIADHNPSME-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzotriazine organothiophosphates. These are aromatic compounds containing a benzo-1,2,3-triazine, which is substituted by an organothiophosphate group at the 3-position. Their general structure is R-CSP(=S)(OR')OR'', where R=benzo-1,2,3-triazine, R',R\" = any atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzo-1,2,3-triazines

Sub Class

Benzotriazine organothiophosphates

Direct Parent

Benzotriazine organothiophosphates

Alternative Parents

Substituents

Benzotriazine organothiophosphate
Triazinone
Triazine
Dithiophosphate s-ester
Benzenoid
1,2,3-triazine
Dithiophosphate o-ester
Heteroaromatic compound
Organic dithiophosphate
Lactam
Azacycle
Sulfenyl compound
Organothiophosphorus compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organosulfur compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

organic thiophosphate (CHEBI:38587 )
organothiophosphate insecticide (CHEBI:38587 )
Organophosphorus insecticides (C18644 )

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	0.017 g/L	ALOGPS
logP	3.8	ALOGPS
logP	3.96	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	63.49 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	93.14 m³·mol⁻¹	ChemAxon
Polarizability	33.79 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	splash10-066r-0903000000-24010574771dcb5b9b7b	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-001i-0900000000-41eb11e23f4164a5aca2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-03e9-0940000000-884f0181c707de79869f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-01q9-0910000000-1ce241e01ab7d577f6c6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-03dr-1900000000-4e9b424a710f1fd72bc1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-001i-0900000000-7e7d47e04e94e6e5795e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-03ei-1910000000-d67aa51bb2c5ac99e5e3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-001i-0900000000-e2cdaa8c7e8ef6a95775	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0910000000-2ac73b1ed18b6ecd827c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-08g0-2900000000-a05c63ac12a246c0edbd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-08fs-4900000000-9cec8b4e18a6e7705311	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-03e9-0910000000-f2f6f01616e160657f4a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0007-0901000000-5f13f36b454009bfd58a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dj-1900000000-640ab528f7620c885b52	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-2900000000-26326c11784634265ba4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03xv-0938000000-2a25d515b20638c11dc6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-02tl-1922000000-1635d803815e43239fb2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-0910000000-318c727dc590665d039c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03e9-0900000000-d7d9fdd733b1346a2dfd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03e9-0901000000-fb906d1441086b9a6dff	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-9510000000-7cfb08e7336252e7b113	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0zfr-0901000000-3db9eb0a1afddb8bd7d5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0900000000-b2405bc16393c597f0ba	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-0900000000-c9f019bc09053da19e9e	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

Azinphos-ethyl

Chemspider ID

16576

ChEBI ID

38587

PubChem Compound ID

Not Available

Kegg Compound ID

C18644

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Azinphos-ethyl (CHEM004388)

Structure for CHEM004388: Azinphos-ethyl