Phosphorothioic acid, O,O,O-triphenyl ester (CED0188690)

Record Information

Version

1.0

Creation Date

2016-05-19 04:05:11 UTC

Update Date

2026-08-19 23:15:25 UTC

Accession Number

CHEM012967

Identification

Common Name

Phosphorothioic acid, O,O,O-triphenyl ester

Class

Small Molecule

Description

Phosphorothioic acid, O,O,O-triphenyl ester is an organic compound with the formula C18H15O3PS and an average molecular weight of 342.35 g/mol. Phosphorothioic acid, O,O,O-triphenyl ester belongs to the thiophosphoric acid esters, a subclass of organic thiophosphoric acids and derivatives within the organic compounds. The compound has been identified in or released from three recorded sources: drinking water, food contact materials, and fermentation processes for beer. Recorded exposure routes for this substance include oral, inhalation, and touch.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
O,O,O-Triphenyl phosphorothioic acid	Generator

Chemical Formula

C₁₈H₁₅O₃PS

Average Molecular Mass

342.350 g/mol

Monoisotopic Mass

342.048 g/mol

CAS Registry Number

597-82-0

IUPAC Name

O,O,O-triphenyl phosphorothioate

Traditional Name

O,O,O-triphenyl phosphorothioate

SMILES

S=P(OC1=CC=CC=C1)(OC1=CC=CC=C1)OC1=CC=CC=C1

InChI Identifier

InChI=1S/C18H15O3PS/c23-22(19-16-10-4-1-5-11-16,20-17-12-6-2-7-13-17)21-18-14-8-3-9-15-18/h1-15H

InChI Key

IKXFIBBKEARMLL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenyl thiophosphates. These are organothiophosphorus compounds that contain a thiophosphoric acid O-esterified with a phenyl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic thiophosphoric acids and derivatives

Sub Class

Thiophosphoric acid esters

Direct Parent

Phenyl thiophosphates

Alternative Parents

Substituents

Phenyl thiophosphate
Phenoxy compound
Thiophosphate triester
Benzenoid
Monocyclic benzene moiety
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

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	0.00055 g/L	ALOGPS
logP	5.78	ALOGPS
logP	5.98	ChemAxon
logS	-5.8	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	27.69 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	95.42 m³·mol⁻¹	ChemAxon
Polarizability	33.68 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0009000000-6c18d45424c22753ee58	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0007-9018000000-20418c25a52acdf9482b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00kb-9000000000-55cf3e4cc70ae79f396a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0009000000-b08344ff5f732b599bd8	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-2009000000-a015d2cb181d60a7c406	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9000000000-fc37dab679a14b9b7546	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
669.0	Log mg/kg	[380:1200]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
115	Drinking water	Drinking water & water supply	Not Available
494	Food contact materials	Food, food processing & cookware	Not Available
544	Fermentation Processes For Beer	Food, food processing & cookware	Not Available
652	Ropes	Textiles, leather & furnishings	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	723.531
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	926.25
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	715.668
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	351.256
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	916.597
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	631.435
Click to view 3D structure	Aldehyde dehydrogenase 1A1	P51647	Rattus norvegicus	Predicted (SEA)	2.56902
Click to view 3D structure	Prostaglandin G/H synthase 2	P35354	Humans	Predicted (SEA)	1072.68
Click to view 3D structure	Polyunsaturated fatty acid lipoxygenase ALOX15	P12530	Oryctolagus cuniculus	Predicted (SEA)	88.5924
Click to view 3D structure	Acetylcholinesterase	O42275	Electrophorus electricus	Predicted (SEA)	1221.84
Click to view 3D structure	Kallikrein-1	P06870	Humans	Predicted (SEA)	554.364
Click to view 3D structure	Kallikrein-4	Q9Y5K2	Humans	Predicted (SEA)	190.419
Click to view 3D structure	Kallikrein-8	O60259	Humans	Predicted (SEA)	117.007
Click to view 3D structure	Kallikrein-2	P20151	Humans	Predicted (SEA)	194.857
Click to view 3D structure	Secernin-3	Q0VDG4	Humans	Predicted (SEA)	16.1926
Click to view 3D structure	Mandelate racemase	P11444	Pseudomonas putida	Predicted (SEA)	17.049
Click to view 3D structure	Prostaglandin G/H synthase 1	P23219	Humans	Predicted (SEA)	896.823
Click to view 3D structure	Prothrombin	P00734	Humans	Predicted (SEA)	2065.18
Click to view 3D structure	Coagulation factor X	P00742	Humans	Predicted (SEA)	1887.61
Click to view 3D structure	Carbonic anhydrase	Q5AJ71	Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)	Predicted (SEA)	381.15
Click to view 3D structure	Urokinase-type plasminogen activator	P00749	Humans	Predicted (SEA)	1188.52
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	2896.22
Click to view 3D structure	Cytochrome P450 2A5	P20852	Mus musculus	Predicted (SEA)	29.8941
Click to view 3D structure	Fatty-acid amide hydrolase 1	P97612	Rattus norvegicus	Predicted (SEA)	1141.5
Click to view 3D structure	Carbonic anhydrase 5A, mitochondrial	P35218	Humans	Predicted (SEA)	1208.3