ContaminantDB: Triazofos

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:48:40 UTC

Update Date

2016-11-09 01:09:22 UTC

Accession Number

CHEM004522

Identification

Common Name

Triazofos

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
1-Phenyl-1,2,4-triazolyl-3-(O,O-diethylthionophosphate)	ChEBI
Hostathion	ChEBI
Methoxone	ChEBI
O,O-Diethyl O-(1-phenyl-1H-1,2,4-triazol-3-yl) thiophosphate	ChEBI
Phosphorothioic acid, O,O-diethyl O-(1-phenyl-1H-1,2,4-triazol-3-yl) ester	ChEBI
Triazofos	ChEBI
1-Phenyl-1,2,4-triazolyl-3-(O,O-diethylthionophosphoric acid)	Generator
O,O-Diethyl O-(1-phenyl-1H-1,2,4-triazol-3-yl) thiophosphoric acid	Generator
Phosphorothioate, O,O-diethyl O-(1-phenyl-1H-1,2,4-triazol-3-yl) ester	Generator
Diethoxy-[(1-phenyl-1,2,4-triazol-3-yl)oxy]-sulphanylidene-$l^{5}-phosphane	Generator
1-Phenyl-3-(O,O-diethylthiophosphoryl)-1,2,4- triazole	MeSH
Triazophos	MeSH

Chemical Formula

C₁₂H₁₆N₃O₃PS

Average Molecular Mass

313.310 g/mol

Monoisotopic Mass

313.065 g/mol

CAS Registry Number

24017-47-8

IUPAC Name

O,O-diethyl O-1-phenyl-1H-1,2,4-triazol-3-yl phosphorothioate

Traditional Name

triazophos

SMILES

CCOP(=S)(OCC)OC1=NN(C=N1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C12H16N3O3PS/c1-3-16-19(20,17-4-2)18-12-13-10-15(14-12)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3

InChI Key

AMFGTOFWMRQMEM-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenyl-1,2,4-triazoles. These are organic compounds containing a 1,2,4-triazole substituted by a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Triazoles

Direct Parent

Phenyl-1,2,4-triazoles

Alternative Parents

Substituents

Phenyl-1,2,4-triazole
Aryl thiophosphate
Thiophosphate triester
Monocyclic benzene moiety
Thiophosphoric acid ester
Benzenoid
Organic thiophosphoric acid or derivatives
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

organic thiophosphate (CHEBI:38963 )
organothiophosphate insecticide (CHEBI:38963 )
Organophosphorus insecticides (C18657 )

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	0.047 g/L	ALOGPS
logP	3.5	ALOGPS
logP	3.45	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Basic)	-2.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	58.4 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	82.85 m³·mol⁻¹	ChemAxon
Polarizability	30.97 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	splash10-0ap0-1690000000-76f246d40827fec3c055	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-03di-0519000000-0afa8c304e3ddea5705f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-03xr-2900000000-eea6a606160a28b26da2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-02tc-5900000000-86c2bd3e4e94ea707a8c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-03di-0900000000-daccb74f0194a418e0d1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-03di-0519000000-017a893743eafe4ea90a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-03di-0900000000-fb34435b01e06b7457ec	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-03di-0900000000-cd2bce7d6a7c054b78af	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-02tc-5900000000-eaa1f2feb222e10960d5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-2597000000-0496bade75778af59af7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-3940000000-6a51b7b8ee9c20fa7885	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kf-9200000000-02d9774a063e4e6e0114	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-02u0-2942000000-f78b9c95142fdf8840a9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05gi-0890000000-e91c7df828f1db662ed5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-0920000000-3074912ab224483230b9	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

HMDB0259159

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

Triazofos

Chemspider ID

29847

ChEBI ID

38963

PubChem Compound ID

Not Available

Kegg Compound ID

C18657

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Triazofos (CHEM004522)

Structure for CHEM004522: Triazofos