(2-Hydroxyethyl)ammonium toluene-p-sulphonate (CED0111282)

Record Information

Version

1.0

Creation Date

2026-04-05 20:59:24 UTC

Update Date

2026-04-05 20:59:24 UTC

SynCED ID

CED0111282

Secondary Accession Numbers

CHEM109385

Identification

Common Name

(2-Hydroxyethyl)ammonium toluene-p-sulphonate

Class

Small Molecule

Description

(2-Hydroxyethyl)ammonium toluene-p-sulphonate belongs to the benzenesulfonic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid compound has the chemical formula C9H15NO4S.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₉H₁₅NO₄S

Average Molecular Mass

Not Available

Monoisotopic Mass

233.072 g/mol

CAS Registry Number

Not Available

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1/C7H8O3S.C2H7NO/c1-6-2-4-7(5-3-6)11(8,9)10;3-1-2-4/h2-5H,1H3,(H,8,9,10);4H,1-3H2

InChI Key

VWFHDFPMMGRHGN-UHFFFAOYSA-N

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
2481.0 Log mg/kg [1400:4400]	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
CEDs000609	Aftershave?Aftershave is a grooming product typically used to soothe and protect the skin following shaving.	Personal care & cosmetics	PubChem
CEDs000611	Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.	Personal care & cosmetics	PubChem
CEDs000613	Depilatories?Depilatories are products designed to remove unwanted hair through the application of synthetic chemicals that break down the protein structure of hair, facilitating its removal.	Personal care & cosmetics	PubChem
CEDs000638	Decorating Textiles?Decorating textiles often involves the use of synthetic chemicals such as dyes, finishes, and coatings.	Textiles, leather & furnishings	PubChem
CEDs000659	Transfer Printing?Transfer printing is a process used to apply designs and patterns onto various substrates, commonly utilizing synthetic dyes and inks that can contain hazardous chemicals.	Textiles, leather & furnishings	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
CEDs000740	Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.	Paper, pulp & fiber products	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	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.383 Applicability Domain 0.483 Statistical Significance 0.0073 Supporting Reference Compounds 372 E-value 57.0635
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.383 Applicability Domain 0.483 Statistical Significance 0.0071 Supporting Reference Compounds 332 E-value 55.1172
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.381 Applicability Domain 0.483 Statistical Significance 0.01 Supporting Reference Compounds 472 E-value 77.7714
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	Prediction Confidence Score 0.378 Applicability Domain 0.483 Statistical Significance 0.0051 Supporting Reference Compounds 242 E-value 39.9366
Click to view 3D structure	Carbonic anhydrase 5B, mitochondrial	Q9Y2D0	Humans	Predicted (SEA)	Prediction Confidence Score 0.378 Applicability Domain 0.483 Statistical Significance 0.0033 Supporting Reference Compounds 157 E-value 25.6124
Click to view 3D structure	Carbonate dehydratase	B2V8E3	Sulfurihydrogenibium sp. (strain YO3AOP1)	Predicted (SEA)	Prediction Confidence Score 0.375 Applicability Domain 0.483 Statistical Significance 0.0011 Supporting Reference Compounds 40 E-value 8.56341
Click to view 3D structure	Astrosclerin-3	A6YCJ1	Astrosclera willeyana	Predicted (SEA)	Prediction Confidence Score 0.375 Applicability Domain 0.483 Statistical Significance 0.0012 Supporting Reference Compounds 44 E-value 9.57545
Click to view 3D structure	Carbonic anhydrase	O24855	Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)	Predicted (SEA)	Prediction Confidence Score 0.375 Applicability Domain 0.483 Statistical Significance 0.0013 Supporting Reference Compounds 38 E-value 9.9647
Click to view 3D structure	Carbonic anhydrase	Q6FTL6	Candida glabrata CBS 138	Predicted (SEA)	Prediction Confidence Score 0.375 Applicability Domain 0.483 Statistical Significance 0.0017 Supporting Reference Compounds 46 E-value 13.4679
Click to view 3D structure	Alpha carbonic anhydrase	B5SU02	Stylophora pistillata	Predicted (SEA)	Prediction Confidence Score 0.375 Applicability Domain 0.483 Statistical Significance 0.0011 Supporting Reference Compounds 43 E-value 8.25202
Click to view 3D structure	Carbonic anhydrase 6	P23280	Humans	Predicted (SEA)	Prediction Confidence Score 0.375 Applicability Domain 0.483 Statistical Significance 0.0026 Supporting Reference Compounds 151 E-value 20.63
Click to view 3D structure	Carbonic anhydrase, alpha family	Q31FD6	Thiomicrospira crunogena	Predicted (SEA)	Prediction Confidence Score 0.375 Applicability Domain 0.483 Statistical Significance 0.0011 Supporting Reference Compounds 41 E-value 8.56341
Click to view 3D structure	Carbonic anhydrase	Q5AJ71	Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)	Predicted (SEA)	Prediction Confidence Score 0.375 Applicability Domain 0.483 Statistical Significance 0.0015 Supporting Reference Compounds 68 E-value 11.8331
Click to view 3D structure	Carbonic anhydrase	C0IX24	Stylophora pistillata	Predicted (SEA)	Prediction Confidence Score 0.375 Applicability Domain 0.483 Statistical Significance 0.0011 Supporting Reference Compounds 41 E-value 8.25202
Click to view 3D structure	Carbonic anhydrase 15	Q99N23	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.375 Applicability Domain 0.483 Statistical Significance 0.0019 Supporting Reference Compounds 78 E-value 14.7135
Click to view 3D structure	Beta-carbonic anhydrase 1	P9WPJ7	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.375 Applicability Domain 0.483 Statistical Significance 0.002 Supporting Reference Compounds 55 E-value 15.4141
Click to view 3D structure	Carbonic anhydrase 5A, mitochondrial	P35218	Humans	Predicted (SEA)	Prediction Confidence Score 0.371 Applicability Domain 0.483 Statistical Significance 0.0039 Supporting Reference Compounds 165 E-value 30.5947
Click to view 3D structure	Carbonic anhydrase 2	Q3I4V7	Cryptococcus neoformans	Predicted (SEA)	Prediction Confidence Score 0.366 Applicability Domain 0.483 Statistical Significance 0.0015 Supporting Reference Compounds 60 E-value 11.8331
Click to view 3D structure	Delta carbonic anhydrase	Q5U9J1	Conticribra weissflogii	Predicted (SEA)	Prediction Confidence Score 0.365 Applicability Domain 0.483 Statistical Significance 0.0011 Supporting Reference Compounds 35 E-value 8.48557
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.356 Applicability Domain 0.371 Statistical Significance 0.0133 Supporting Reference Compounds 407 E-value 103.384
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	Prediction Confidence Score 0.35 Applicability Domain 0.371 Statistical Significance 0.0059 Supporting Reference Compounds 172 E-value 46.2424
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	Prediction Confidence Score 0.34 Applicability Domain 0.371 Statistical Significance 0.0071 Supporting Reference Compounds 193 E-value 55.3508
Click to view 3D structure	Carbonic anhydrase 4	Q95323	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.339 Applicability Domain 0.371 Statistical Significance 0.0049 Supporting Reference Compounds 64 E-value 37.8347
Click to view 3D structure	Carbonic anhydrase 2	P00921	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.334 Applicability Domain 0.483 Statistical Significance 0.0021 Supporting Reference Compounds 22 E-value 16.7376
Click to view 3D structure	Carbonic anhydrase	P53615	Saccharomyces cerevisiae S288c	Predicted (SEA)	Prediction Confidence Score 0.333 Applicability Domain 0.371 Statistical Significance 0.002 Supporting Reference Compounds 34 E-value 15.5698