Benzenesulfonic acid, 2-amino-5-[[2-(sulfooxy)ethyl]sulfonyl]- (CED0191474)

Record Information

Version

1.0

Creation Date

2026-04-04 01:29:50 UTC

Update Date

2026-08-24 12:50:46 UTC

SynCED ID

CED0191474

Secondary Accession Numbers

CHEM070131

Identification

Common Name

Benzenesulfonic acid, 2-amino-5-[[2-(sulfooxy)ethyl]sulfonyl]-

Class

Small Molecule

Description

Benzenesulfonic acid, 2-amino-5-[[2-(sulfooxy)ethyl]sulfonyl]- belongs to the aniline and substituted anilines, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid compound has the chemical formula C8H11N1O9S3 and an average molecular weight of 361.35 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₈H₁₁N₁O₉S₃

Average Molecular Mass

361.350 g/mol

Monoisotopic Mass

360.960 g/mol

CAS Registry Number

42986-22-1

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

NC1=CC=C(C=C1S(O)(=O)=O)S(=O)(=O)CCOS(O)(=O)=O

InChI Identifier

InChI=1S/C8H11NO9S3/c9-7-2-1-6(5-8(7)20(12,13)14)19(10,11)4-3-18-21(15,16)17/h1-2,5H,3-4,9H2,(H,12,13,14)(H,15,16,17)

InChI Key

UQEAQYXIDTYYNI-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
6819.0 Log mg/kg [3800:12000]	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
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
CEDs000741	Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.	Paper, pulp & fiber products	PubChem
CEDs000742	Leather Tanning?Leather tanning is a process that transforms raw animal hides into durable leather through the application of various chemicals, including chromium salts, aldehydes, and vegetable tannins.	Textiles, leather & furnishings	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 7	P43166	Humans	Predicted (SEA)	Prediction Confidence Score 0.297 Applicability Domain 0.31 Statistical Significance 0.0222 Supporting Reference Compounds 242 E-value 172.592
Click to view 3D structure	Carbonate dehydratase	B2V8E3	Sulfurihydrogenibium sp. (strain YO3AOP1)	Predicted (SEA)	Prediction Confidence Score 0.297 Applicability Domain 0.31 Statistical Significance 0.0048 Supporting Reference Compounds 40 E-value 37.6012
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.297 Applicability Domain 0.31 Statistical Significance 0.0336 Supporting Reference Compounds 332 E-value 261.496
Click to view 3D structure	Carbonic anhydrase	O24855	Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)	Predicted (SEA)	Prediction Confidence Score 0.297 Applicability Domain 0.31 Statistical Significance 0.0047 Supporting Reference Compounds 38 E-value 36.9784
Click to view 3D structure	Carbonic anhydrase	Q6FTL6	Candida glabrata CBS 138	Predicted (SEA)	Prediction Confidence Score 0.297 Applicability Domain 0.31 Statistical Significance 0.0075 Supporting Reference Compounds 46 E-value 58.3869
Click to view 3D structure	Alpha carbonic anhydrase	B5SU02	Stylophora pistillata	Predicted (SEA)	Prediction Confidence Score 0.297 Applicability Domain 0.31 Statistical Significance 0.0047 Supporting Reference Compounds 43 E-value 36.2777
Click to view 3D structure	Carbonic anhydrase 2	Q3I4V7	Cryptococcus neoformans	Predicted (SEA)	Prediction Confidence Score 0.297 Applicability Domain 0.31 Statistical Significance 0.0064 Supporting Reference Compounds 60 E-value 49.8235
Click to view 3D structure	Carbonic anhydrase 6	P23280	Humans	Predicted (SEA)	Prediction Confidence Score 0.297 Applicability Domain 0.31 Statistical Significance 0.0126 Supporting Reference Compounds 151 E-value 98.4793
Click to view 3D structure	Carbonic anhydrase	P53615	Saccharomyces cerevisiae S288c	Predicted (SEA)	Prediction Confidence Score 0.297 Applicability Domain 0.31 Statistical Significance 0.004 Supporting Reference Compounds 34 E-value 30.8283
Click to view 3D structure	Carbonic anhydrase, alpha family	Q31FD6	Thiomicrospira crunogena	Predicted (SEA)	Prediction Confidence Score 0.297 Applicability Domain 0.31 Statistical Significance 0.0048 Supporting Reference Compounds 41 E-value 37.6012
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	Prediction Confidence Score 0.297 Applicability Domain 0.31 Statistical Significance 0.0169 Supporting Reference Compounds 172 E-value 131.332
Click to view 3D structure	Carbonic anhydrase	Q5AJ71	Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)	Predicted (SEA)	Prediction Confidence Score 0.297 Applicability Domain 0.31 Statistical Significance 0.0076 Supporting Reference Compounds 68 E-value 59.5547
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.297 Applicability Domain 0.31 Statistical Significance 0.0412 Supporting Reference Compounds 407 E-value 320.895
Click to view 3D structure	Carbonic anhydrase	C0IX24	Stylophora pistillata	Predicted (SEA)	Prediction Confidence Score 0.297 Applicability Domain 0.31 Statistical Significance 0.0046 Supporting Reference Compounds 41 E-value 36.1999
Click to view 3D structure	Carbonic anhydrase 15	Q99N23	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.297 Applicability Domain 0.31 Statistical Significance 0.0085 Supporting Reference Compounds 78 E-value 66.2497
Click to view 3D structure	Beta-carbonic anhydrase 1	P9WPJ7	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.297 Applicability Domain 0.31 Statistical Significance 0.0072 Supporting Reference Compounds 55 E-value 56.285
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	Prediction Confidence Score 0.297 Applicability Domain 0.31 Statistical Significance 0.015 Supporting Reference Compounds 193 E-value 116.462
Click to view 3D structure	Carbonic anhydrase 13	Q9D6N1	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.297 Applicability Domain 0.31 Statistical Significance 0.007 Supporting Reference Compounds 70 E-value 54.1831
Click to view 3D structure	Carbonic anhydrase 5B, mitochondrial	Q9Y2D0	Humans	Predicted (SEA)	Prediction Confidence Score 0.297 Applicability Domain 0.31 Statistical Significance 0.0135 Supporting Reference Compounds 157 E-value 105.019
Click to view 3D structure	Carbonic anhydrase 5A, mitochondrial	P35218	Humans	Predicted (SEA)	Prediction Confidence Score 0.294 Applicability Domain 0.31 Statistical Significance 0.0191 Supporting Reference Compounds 165 E-value 148.848
Click to view 3D structure	Carbonic anhydrase	P40881	Methanosarcina thermophila	Predicted (SEA)	Prediction Confidence Score 0.293 Applicability Domain 0.31 Statistical Significance 0.0029 Supporting Reference Compounds 22 E-value 22.9655
Click to view 3D structure	Sentrin-specific protease 2	Q9HC62	Humans	Predicted (SEA)	Prediction Confidence Score 0.29 Applicability Domain 0.358 Statistical Significance 3.70e-04 Supporting Reference Compounds 10 E-value 2.88042
Click to view 3D structure	Carbonic anhydrase 4	Q95323	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.3 Applicability Domain 0.31 Statistical Significance 0.009 Supporting Reference Compounds 64 E-value 70.22
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.3 Applicability Domain 0.31 Statistical Significance 0.0458 Supporting Reference Compounds 472 E-value 356.238
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.297 Applicability Domain 0.31 Statistical Significance 0.0376 Supporting Reference Compounds 372 E-value 292.713