Pyridaphenthion (CED0021533)

Record Information
Version1.0
Creation Date2016-05-19 02:38:52 UTC
Update Date2026-08-19 06:10:53 UTC
SynCED IDCED0021533
Secondary Accession Numbers
  • CHEM008127
Identification
Common NamePyridaphenthion
ClassSmall Molecule
Description
Pyridaphenthion is an organic compound with the chemical formula $\text{C}_{14}\text{H}_{17}\text{N}_2\text{O}_4\text{PS}$ and an average molecular weight of 340.33 g/mol. Pyridaphenthion belongs to the thiophosphoric acid esters, a subclass of organic thiophosphoric acids and derivatives within the organic compounds. This substance has been identified in or released from six recorded sources across various sectors. Within the category of household cleaning and consumer products, it is associated with tobacco product cases, tobacco smoke filters, and perfumes used within soaps and detergents. In the realm of food, cookware, and food processing, the compound is linked to food preservation and the preparation of malt. Additionally, it has been found in building and construction materials, specifically in tents or canopies.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
O,O-Diethyl O-(6-oxo-1-phenyl-1,6-dihydropyridazin-3-yl) thiophosphateChEBI
Phosphorothioic acid, O-(1,6-dihydro-6-oxo-1-phenyl-3-pyridazinyl) O,O-diethyl esterChEBI
O,O-Diethyl O-(6-oxo-1-phenyl-1,6-dihydropyridazin-3-yl) thiophosphoric acidGenerator
Phosphorothioate, O-(1,6-dihydro-6-oxo-1-phenyl-3-pyridazinyl) O,O-diethyl esterGenerator
PyridafenthionMeSH
OfunackMeSH
O,O-Diethyl O-(3-oxo-2-phenyl-2H-pyridazin-6- yl) phosphorothioateMeSH
PyridaphenthionMeSH
Chemical FormulaC14H17N2O4PS
Average Molecular Mass340.330 g/mol
Monoisotopic Mass340.065 g/mol
CAS Registry Number119-12-0
IUPAC NameO,O-diethyl O-6-oxo-1-phenyl-1,6-dihydropyridazin-3-yl phosphorothioate
Traditional Namepyridaphenthion
SMILESCCOP(=S)(OCC)OC1=NN(C(=O)C=C1)C1=CC=CC=C1
InChI IdentifierInChI=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 KeyCXJSOEPQXUCJSA-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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic thiophosphoric acids and derivatives
Sub ClassThiophosphoric acid esters
Direct ParentAryl 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 FrameworkAromatic heteromonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0057 g/LALOGPS
logP3.33ALOGPS
logP3.19ChemAxon
logS-4.8ALOGPS
pKa (Strongest Basic)-7.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area60.36 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity89.17 m³·mol⁻¹ChemAxon
Polarizability33.25 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01ox-0029000000-7c35bdea6b0df82bdfd0Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01p9-2297000000-5d44508aa9ec3c2d0abdNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-002f-9310000000-75c692df6a60509337a2Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01pc-0927000000-f3334c38516cb3ae6677Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03kc-0973000000-2ce754daa16f2b2a1fc5Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0ue9-3970000000-598d50e13022fb753064Not AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
143.0 Log mg/kg [80:250]RatLD50oralpredictedNot AvailableNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionDescriptionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000010Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.Agriculture & land managementPubChem
CEDs000503Tents Or Canopies?Tents and canopies used in various applications can be a source of synthetic chemical contamination primarily due to the materials from which they are made.Building & ConstructionPubChem
CEDs000545Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.Food, food processing & cookwarePubChem
CEDs000547Preparation Of Malt?Malt preparation involves the germination and drying of cereal grains, primarily barley, to produce malt for brewing and food products.Food, food processing & cookwarePubChem
CEDs000561Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.Household cleaning & consumer productsPubChem
CEDs000567Tobacco Product Cases?Tobacco product cases can serve as a source of synthetic chemical contamination due to the presence of various additives and chemicals used in tobacco processing and product manufacturing.Household cleaning & consumer productsPubChem
CEDs000569Tobacco Smoke Filters?Tobacco smoke filters are designed to reduce the inhalation of harmful substances in cigarette smoke, including tar and other particulate matter.Household cleaning & consumer productsPubChem
CEDs000580Manufacture Preparation Of Tobacco Products?The manufacture and preparation of tobacco products involve various processes that can result in the introduction of synthetic chemicals into the environment.Industrial manufacturing & chemical processingPubChem
CEDs000583Anchoring Equipment?Anchoring equipment, commonly used in marine applications, can be a source of synthetic chemical contamination due to the materials and coatings utilized in their manufacturing.Marine, shipping & aquaculturePubChem
CEDs000596Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.Agriculture & land managementPubChem
CEDs000597Chemosterilants?Chemosterilants are synthetic chemicals designed to induce sterility in target pest populations, thereby controlling their reproduction and mitigating damage to crops.Agriculture & land managementPubChem
CEDs000598Fertiliser Distributors?Fertiliser distributors play a critical role in the supply of synthetic fertilizers, which are widely used to enhance soil fertility and crop yield.Agriculture & land managementPubChem
CEDs000600Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.Agriculture & land managementPubChem
CEDs000602Molluscicides?Molluscicides are synthetic chemicals specifically designed to control and eliminate mollusks, such as snails and slugs, which can be detrimental to crops and agricultural productivity.Agriculture & land managementPubChem
CEDs000603Nematocides?Nematocides are synthetic chemicals specifically designed to control nematodes, which are microscopic roundworms that can cause significant damage to crops and plants.Agriculture & land managementPubChem
CEDs000604Pest Attractants?Pest attractants are synthetic chemicals designed to lure specific pests for monitoring or control purposes.Agriculture & land managementPubChem
CEDs000605Pest Repellants?Pest repellents, often formulated from synthetic chemicals, are widely used to protect crops from insect infestations and other pests.Agriculture & land managementPubChem
CEDs000606Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.Agriculture & land managementPubChem
CEDs000607Rodenticides(1)?Rodenticides are synthetic chemicals specifically formulated to control rodent populations, serving as a crucial tool in managing pests that can damage crops and spread diseases.Agriculture & land managementPubChem
CEDs000608Rodenticides?Rodenticides are chemical substances specifically designed to control rodent populations by causing death through various mechanisms, including anticoagulation or neurotoxicity.Agriculture & land managementPubChem
CEDs000609Aftershave?Aftershave is a grooming product typically used to soothe and protect the skin following shaving.Personal care & cosmeticsPubChem
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.Personal care & cosmeticsPubChem
CEDs000614Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.Personal care & cosmeticsPubChem
CEDs000615Eye Makeup Products?Eye makeup products, including mascaras, eyeliners, and eyeshadows, often contain a variety of synthetic chemicals such as pigments, preservatives, and film-forming agents.Personal care & cosmeticsPubChem
CEDs000617Lip Care Products?Lip care products, including lipsticks, balms, and glosses, often contain a variety of synthetic chemicals such as parabens, phthalates, and synthetic fragrances.Personal care & cosmeticsPubChem
CEDs000618Lip Makeup Products?Lip makeup products, such as lipsticks, lip glosses, and lip liners, often contain a variety of synthetic chemicals, including pigments, preservatives, and emollients.Personal care & cosmeticsPubChem
CEDs000632Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.Textiles, leather & furnishingsPubChem
CEDs000662Yarns Or Threads?Yarns or threads used in textiles can be a source of synthetic chemical contamination due to the production processes and treatments they undergo.Textiles, leather & furnishingsPubChem
CEDs000671Airplanes And Helicopters?Airplanes and helicopters are significant sources of synthetic chemical contamination primarily through the use of aviation fuels, lubricants, and de-icing agents.Aviation & AerospacePubChem
CEDs000673Unmanned Aerial Vehicles?Unmanned Aerial Vehicles (UAVs), commonly known as drones, utilize various synthetic chemicals in their manufacturing, operation, and maintenance processes.Aviation & AerospacePubChem
CEDs000678Nitrogenous Fertilisers?Nitrogenous fertilizers are synthetic chemical compounds primarily used to enhance plant growth by supplying essential nitrogen, a crucial nutrient for photosynthesis and protein synthesis.Agriculture & land managementPubChem
CEDs000679Phosphatic Fertilisers?Phosphatic fertilizers are synthetic chemical products primarily composed of phosphorus, which is essential for plant growth.Agriculture & land managementPubChem
CEDs000685Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.Building & ConstructionPubChem
CEDs000696Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.Industrial manufacturing & chemical processingPubChem
CEDs000722Leaf Turners?Leaf turners are mechanical devices used in the processing of plant materials to create pulp for paper and fiber products.Paper, pulp & fiber productsPubChem
CEDs000739Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.Paper, pulp & fiber productsPubChem
CEDs000740Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.Paper, pulp & fiber productsPubChem
CEDs000741Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.Paper, pulp & fiber productsPubChem
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsPubChem
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Diacylglycerol acyltransferase/mycolyltransferase Ag85C structureClick to view 3D structureDiacylglycerol acyltransferase/mycolyltransferase Ag85CP9WQN9Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)Predicted (SEA)
Prediction Confidence Score
0.288
Applicability Domain
0.288 Low confidence
Statistical Significance
3.30e-04
Supporting Reference Compounds
1
E-value
2.56902
Pyruvate carboxylase structureClick to view 3D structurePyruvate carboxylaseA0A0H3JRU9Staphylococcus aureus (strain Mu50 / ATCC 700699)Predicted (SEA)
Prediction Confidence Score
0.281
Applicability Domain
0.281 Low confidence
Statistical Significance
7.10e-04
Supporting Reference Compounds
1
E-value
5.52729
Click to view 3D structureDNA damage-inducible transcript 3 proteinP35639Mus musculusPredicted (SEA)
Prediction Confidence Score
0.255
Applicability Domain
0.297 Low confidence
Statistical Significance
0.063
Supporting Reference Compounds
226
E-value
490.45
X-box-binding protein 1 structureClick to view 3D structureX-box-binding protein 1P17861HumansPredicted (SEA)
Prediction Confidence Score
0.255
Applicability Domain
0.297 Low confidence
Statistical Significance
0.063
Supporting Reference Compounds
227
E-value
490.606
Protein RecA structureClick to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)
Prediction Confidence Score
0.252
Applicability Domain
0.297 Low confidence
Statistical Significance
0.0927
Supporting Reference Compounds
296
E-value
721.74
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 4 structureClick to view 3D structurePeptidyl-prolyl cis-trans isomerase NIMA-interacting 4Q9Y237HumansPredicted (SEA)
Prediction Confidence Score
0.241
Applicability Domain
0.241 Low confidence
Statistical Significance
0.0023
Supporting Reference Compounds
1
E-value
18.1389
Click to view 3D structureAdenosine receptor A1P28190Bos taurusPredicted (SEA)
Prediction Confidence Score
0.24
Applicability Domain
0.297 Low confidence
Statistical Significance
0.0266
Supporting Reference Compounds
72
E-value
206.768
Adenosine receptor A3 structureClick to view 3D structureAdenosine receptor A3P0DMS8HumansPredicted (SEA)
Prediction Confidence Score
0.239
Applicability Domain
0.297 Low confidence
Statistical Significance
0.1761
Supporting Reference Compounds
391
E-value
1371.08
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)
Prediction Confidence Score
0.239
Applicability Domain
0.311
Statistical Significance
0.1671
Supporting Reference Compounds
332
E-value
1301.09
Alpha-2A adrenergic receptor structureClick to view 3D structureAlpha-2A adrenergic receptorP08913HumansPredicted (SEA)
Prediction Confidence Score
0.237
Applicability Domain
0.317
Statistical Significance
0.2556
Supporting Reference Compounds
487
E-value
1990.22
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)
Prediction Confidence Score
0.236
Applicability Domain
0.311
Statistical Significance
0.202
Supporting Reference Compounds
372
E-value
1572.55
BDNF/NT-3 growth factors receptor structureClick to view 3D structureBDNF/NT-3 growth factors receptorQ16620HumansPredicted (SEA)
Prediction Confidence Score
0.234
Applicability Domain
0.246 Low confidence
Statistical Significance
0.4651
Supporting Reference Compounds
721
E-value
3620.53
Click to view 3D structureDual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11AP0C1Q2Mus musculusPredicted (SEA)
Prediction Confidence Score
0.234
Applicability Domain
0.234 Low confidence
Statistical Significance
0.0018
Supporting Reference Compounds
1
E-value
14.4021
Click to view 3D structure5-hydroxytryptamine receptor 1AP19327Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.234
Applicability Domain
0.254 Low confidence
Statistical Significance
0.2958
Supporting Reference Compounds
541
E-value
2302.78
Acetylcholinesterase structureClick to view 3D structureAcetylcholinesteraseP22303HumansPredicted (SEA)
Prediction Confidence Score
0.233
Applicability Domain
0.306
Statistical Significance
0.2797
Supporting Reference Compounds
406
E-value
2177.52
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP14842Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.233
Applicability Domain
0.254 Low confidence
Statistical Significance
0.2312
Supporting Reference Compounds
380
E-value
1800.03
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)
Prediction Confidence Score
0.233
Applicability Domain
0.284 Low confidence
Statistical Significance
0.7369
Supporting Reference Compounds
1498
E-value
5736.71
Fatty acid-binding protein, heart structureClick to view 3D structureFatty acid-binding protein, heartP05413HumansPredicted (SEA)
Prediction Confidence Score
0.233
Applicability Domain
0.254 Low confidence
Statistical Significance
0.0065
Supporting Reference Compounds
13
E-value
50.9912
Fibroblast growth factor receptor 1 structureClick to view 3D structureFibroblast growth factor receptor 1P11362HumansPredicted (SEA)
Prediction Confidence Score
0.232
Applicability Domain
0.246 Low confidence
Statistical Significance
0.5381
Supporting Reference Compounds
1010
E-value
4189.3
Click to view 3D structureHeat shock factor protein 1P38532Mus musculusPredicted (SEA)
Prediction Confidence Score
0.232
Applicability Domain
0.297 Low confidence
Statistical Significance
0.1474
Supporting Reference Compounds
166
E-value
1147.65
Tyrosine-protein kinase Lck structureClick to view 3D structureTyrosine-protein kinase LckP06239HumansPredicted (SEA)
Prediction Confidence Score
0.23
Applicability Domain
0.25 Low confidence
Statistical Significance
0.6095
Supporting Reference Compounds
1130
E-value
4744.75
Adenosine receptor A1 structureClick to view 3D structureAdenosine receptor A1P30542HumansPredicted (SEA)
Prediction Confidence Score
0.229
Applicability Domain
0.259 Low confidence
Statistical Significance
0.198
Supporting Reference Compounds
302
E-value
1541.18
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)
Prediction Confidence Score
0.229
Applicability Domain
0.243 Low confidence
Statistical Significance
0.7788
Supporting Reference Compounds
1538
E-value
6063.05
Proto-oncogene tyrosine-protein kinase Src structureClick to view 3D structureProto-oncogene tyrosine-protein kinase SrcP12931HumansPredicted (SEA)
Prediction Confidence Score
0.227
Applicability Domain
0.25 Low confidence
Statistical Significance
0.6115
Supporting Reference Compounds
1158
E-value
4760.4
High affinity nerve growth factor receptor structureClick to view 3D structureHigh affinity nerve growth factor receptorP04629HumansPredicted (SEA)
Prediction Confidence Score
0.226
Applicability Domain
0.246 Low confidence
Statistical Significance
0.5867
Supporting Reference Compounds
869
E-value
4567.65
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI ID38881
PubChem Compound ID8381
Kegg Compound IDC18762
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available