Trisodium 3,3',3''-phosphinetriyltris(benzene-1-sulphonate) (CED0177959)

Record Information

Version

1.0

Creation Date

2026-04-05 01:14:04 UTC

Update Date

2026-08-29 06:37:04 UTC

SynCED ID

CED0177959

Secondary Accession Numbers

CHEM088022

Identification

Common Name

Trisodium 3,3',3''-phosphinetriyltris(benzene-1-sulphonate)

Class

Small Molecule

Description

Trisodium 3,3',3''-phosphinetriyltris(benzene-1-sulphonate) belongs to the phenylphosphines and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. With an average molecular weight of 568.41 g/mol, Trisodium 3,3',3''-phosphinetriyltris(benzene-1-sulphonate) is a heavy molecule. It has the chemical formula C18H15O9PS3. This compound is associated with one recorded source, where it is found in or released from electrical and electronic equipment, specifically amplifiers.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₈H₁₅O₉PS₃

Average Molecular Mass

568.410 g/mol

Monoisotopic Mass

501.962 g/mol

CAS Registry Number

91171-35-6

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

[Na+].[Na+].[Na+].[O-]S(=O)(=O)C1=CC=CC(=C1)P(C1=CC(=CC=C1)S([O-])(=O)=O)C1=CC(=CC=C1)S([O-])(=O)=O

InChI Identifier

InChI=1/C18H15O9PS3.3Na/c19-29(20,21)16-7-1-4-13(10-16)28(14-5-2-8-17(11-14)30(22,23)24)15-6-3-9-18(12-15)31(25,26)27;;;/h1-12H,(H,19,20,21)(H,22,23,24)(H,25,26,27);;;/q;3*+1/p-3

InChI Key

MYAJTCUQMQREFZ-UHFFFAOYSA-K

Chemical Taxonomy

Classification

Not classified

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

Not Available

Spectra

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
6283.0 Log mg/kg [3500:11000]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000070	Stormwater runoff?Stormwater runoff refers to the flow of rainwater or melted snow that does not soak into the ground and instead collects pollutants as it travels over impervious surfaces such as roads and parking lots.	Automotive & urban infrastructure	PubChem
CEDs000505	Amplifiers?Amplifiers, commonly used in various electronic devices to enhance signal strength, can be a source of synthetic chemical contamination due to the materials and processes involved in their production and disposal.	Electrical & Electronic Equipment	PubChem
CEDs000511	Conductors Or Conductive Bodies Characterised By The Conductive Materials?Conductors, or conductive bodies, are materials that allow the flow of electrical current, typically made from metals such as copper, aluminum, or silver.	Electrical & Electronic Equipment	PubChem
CEDs000519	Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.	Electrical & Electronic Equipment	PubChem
CEDs000544	Fermentation Processes For Beer?Fermentation processes for beer involve the conversion of sugars into alcohol and carbon dioxide by yeast.	Food, food processing & cookware	PubChem
CEDs000614	Essential 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 & cosmetics	PubChem
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	Paper, pulp & fiber products	PubChem
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	PubChem

Pathways

0 pathwaysPathway Source: PathBank

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	Dual specificity protein phosphatase 5	Q16690	Humans	Predicted (SEA)	Prediction Confidence Score 0.343 Applicability Domain 0.343 Statistical Significance 2.00e-05 Supporting Reference Compounds 1 E-value 0.155698
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.308 Applicability Domain 0.367 Statistical Significance 0.0383 Supporting Reference Compounds 472 E-value 298.318
Click to view 3D structure	Delta carbonic anhydrase	Q5U9J1	Conticribra weissflogii	Predicted (SEA)	Prediction Confidence Score 0.287 Applicability Domain 0.367 Statistical Significance 0.0055 Supporting Reference Compounds 35 E-value 42.9728
Click to view 3D structure	AGAP002992-PA	Q5TU56	Anopheles gambiae	Predicted (SEA)	Prediction Confidence Score 0.283 Applicability Domain 0.367 Statistical Significance 0.0049 Supporting Reference Compounds 30 E-value 38.3018
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.281 Applicability Domain 0.324 Statistical Significance 0.0572 Supporting Reference Compounds 372 E-value 445.142
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.281 Applicability Domain 0.324 Statistical Significance 0.051 Supporting Reference Compounds 332 E-value 396.875
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	Prediction Confidence Score 0.28 Applicability Domain 0.324 Statistical Significance 0.0226 Supporting Reference Compounds 193 E-value 175.628
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.279 Applicability Domain 0.367 Statistical Significance 0.064 Supporting Reference Compounds 407 E-value 498.546
Click to view 3D structure	Carbonic anhydrase 4	Q95323	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.267 Applicability Domain 0.324 Statistical Significance 0.0178 Supporting Reference Compounds 64 E-value 138.338
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	Prediction Confidence Score 0.261 Applicability Domain 0.324 Statistical Significance 0.0451 Supporting Reference Compounds 172 E-value 351.411
Click to view 3D structure	Carbonic anhydrase	P40881	Methanosarcina thermophila	Predicted (SEA)	Prediction Confidence Score 0.261 Applicability Domain 0.324 Statistical Significance 0.0057 Supporting Reference Compounds 22 E-value 44.4519
Click to view 3D structure	PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)	P96878	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.259 Applicability Domain 0.275 Low confidence Statistical Significance 0.0156 Supporting Reference Compounds 38 E-value 121.6
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	Prediction Confidence Score 0.254 Applicability Domain 0.29 Low confidence Statistical Significance 0.0739 Supporting Reference Compounds 242 E-value 575.384
Click to view 3D structure	Carbonic anhydrase 6	P23280	Humans	Predicted (SEA)	Prediction Confidence Score 0.254 Applicability Domain 0.29 Low confidence Statistical Significance 0.0379 Supporting Reference Compounds 151 E-value 294.815
Click to view 3D structure	Carbonic anhydrase	Q5AJ71	Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)	Predicted (SEA)	Prediction Confidence Score 0.254 Applicability Domain 0.29 Low confidence Statistical Significance 0.0221 Supporting Reference Compounds 68 E-value 172.436
Click to view 3D structure	Beta-carbonic anhydrase 1	P9WPJ7	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.252 Applicability Domain 0.262 Low confidence Statistical Significance 0.0186 Supporting Reference Compounds 55 E-value 144.722
Click to view 3D structure	P2Y purinoceptor 12	Q9H244	Humans	Predicted (SEA)	Prediction Confidence Score 0.25 Applicability Domain 0.28 Low confidence Statistical Significance 0.0068 Supporting Reference Compounds 49 E-value 52.7039
Click to view 3D structure	P2X purinoceptor 2	P49653	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.25 Applicability Domain 0.28 Low confidence Statistical Significance 0.0071 Supporting Reference Compounds 38 E-value 55.1951
Click to view 3D structure	Carbonic anhydrase 2	Q3I4V7	Cryptococcus neoformans	Predicted (SEA)	Prediction Confidence Score 0.25 Applicability Domain 0.29 Low confidence Statistical Significance 0.0203 Supporting Reference Compounds 60 E-value 157.878
Click to view 3D structure	Nucleoside triphosphate diphosphohydrolase 3	A6I415	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.247 Applicability Domain 0.254 Low confidence Statistical Significance 3.70e-04 Supporting Reference Compounds 2 E-value 2.88042
Click to view 3D structure	P2X purinoceptor 4	P51577	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.246 Applicability Domain 0.28 Low confidence Statistical Significance 0.0069 Supporting Reference Compounds 31 E-value 53.716
Click to view 3D structure	Lymphotoxin-alpha	P01374	Humans	Predicted (SEA)	Prediction Confidence Score 0.244 Applicability Domain 0.244 Low confidence Statistical Significance 8.00e-05 Supporting Reference Compounds 1 E-value 0.622794
Click to view 3D structure	Carbonic anhydrase 2	P00921	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.244 Applicability Domain 0.29 Low confidence Statistical Significance 0.0112 Supporting Reference Compounds 22 E-value 87.1911
Click to view 3D structure	5'-nucleotidase	P21588	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.244 Applicability Domain 0.28 Low confidence Statistical Significance 0.006 Supporting Reference Compounds 21 E-value 47.0209
Click to view 3D structure	Carbonate dehydratase	B2V8E3	Sulfurihydrogenibium sp. (strain YO3AOP1)	Predicted (SEA)	Prediction Confidence Score 0.243 Applicability Domain 0.257 Low confidence Statistical Significance 0.0103 Supporting Reference Compounds 40 E-value 80.1847