Benzenesulfonic acid, 4-amino-3-methoxy- (CED0187716)

Record Information

Version

1.0

Creation Date

2026-04-04 10:07:18 UTC

Update Date

2026-08-24 10:10:57 UTC

SynCED ID

CED0187716

Secondary Accession Numbers

CHEM073451

Identification

Common Name

Benzenesulfonic acid, 4-amino-3-methoxy-

Class

Small Molecule

Description

Benzenesulfonic acid, 4-amino-3-methoxy- 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 C7H9N1O4S1 and an average molecular weight of 203.21 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₇H₉N₁O₄S₁

Average Molecular Mass

203.210 g/mol

Monoisotopic Mass

203.025 g/mol

CAS Registry Number

6472-58-8

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

COC1=CC(=CC=C1N)S(O)(=O)=O

InChI Identifier

InChI=1S/C7H9NO4S/c1-12-7-4-5(13(9,10)11)2-3-6(7)8/h2-4H,8H2,1H3,(H,9,10,11)

InChI Key

DFFMMDIDNCWQIV-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
6570.0 Log mg/kg [3700:12000]	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
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
CEDs000555	Bleaching Agents?Bleaching agents are chemical substances used to whiten or lighten materials, often employed in various cleaning products for their stain removal and disinfecting properties.	Household cleaning & consumer products	PubChem
CEDs000631	Anthraquinone Dyes?Anthraquinone dyes are a class of synthetic organic compounds characterized by their vibrant colors and stability, making them widely used in various applications, particularly in coloring textiles and leather.	Textiles, leather & furnishings	PubChem
CEDs000633	Azo Dyes?Azo dyes are synthetic organic compounds characterized by the presence of one or more azo groups (-N=N-), which are widely used for coloring textiles, leather, and furnishings.	Textiles, leather & furnishings	PubChem
CEDs000648	Nitro Dyes?Nitro dyes are synthetic colorants that contain nitro groups (-NO2) in their chemical structure.	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
CEDs000741	Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.	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	Carbonic anhydrase 4	Q95323	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.383 Applicability Domain 0.5 Statistical Significance 0.0025 Supporting Reference Compounds 64 E-value 19.2288
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.383 Applicability Domain 0.5 Statistical Significance 0.0098 Supporting Reference Compounds 472 E-value 76.2144
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	Prediction Confidence Score 0.35 Applicability Domain 0.361 Statistical Significance 0.0083 Supporting Reference Compounds 242 E-value 64.3035
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.35 Applicability Domain 0.361 Statistical Significance 0.0123 Supporting Reference Compounds 332 E-value 95.9102
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	Prediction Confidence Score 0.35 Applicability Domain 0.361 Statistical Significance 0.006 Supporting Reference Compounds 172 E-value 46.3981
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.347 Applicability Domain 0.361 Statistical Significance 0.0154 Supporting Reference Compounds 407 E-value 120.277
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.346 Applicability Domain 0.361 Statistical Significance 0.0142 Supporting Reference Compounds 372 E-value 110.779
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	Prediction Confidence Score 0.346 Applicability Domain 0.361 Statistical Significance 0.0065 Supporting Reference Compounds 193 E-value 50.602
Click to view 3D structure	Carbonic anhydrase 5A, mitochondrial	P35218	Humans	Predicted (SEA)	Prediction Confidence Score 0.345 Applicability Domain 0.361 Statistical Significance 0.0064 Supporting Reference Compounds 165 E-value 49.9792
Click to view 3D structure	Carbonate dehydratase	B2V8E3	Sulfurihydrogenibium sp. (strain YO3AOP1)	Predicted (SEA)	Prediction Confidence Score 0.344 Applicability Domain 0.361 Statistical Significance 0.0021 Supporting Reference Compounds 40 E-value 16.2705
Click to view 3D structure	Carbonic anhydrase	O24855	Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)	Predicted (SEA)	Prediction Confidence Score 0.344 Applicability Domain 0.361 Statistical Significance 0.0022 Supporting Reference Compounds 38 E-value 17.2825
Click to view 3D structure	Carbonic anhydrase	Q6FTL6	Candida glabrata CBS 138	Predicted (SEA)	Prediction Confidence Score 0.344 Applicability Domain 0.361 Statistical Significance 0.0032 Supporting Reference Compounds 46 E-value 24.7561
Click to view 3D structure	Alpha carbonic anhydrase	B5SU02	Stylophora pistillata	Predicted (SEA)	Prediction Confidence Score 0.344 Applicability Domain 0.361 Statistical Significance 0.002 Supporting Reference Compounds 43 E-value 15.8812
Click to view 3D structure	Carbonic anhydrase 2	Q3I4V7	Cryptococcus neoformans	Predicted (SEA)	Prediction Confidence Score 0.344 Applicability Domain 0.361 Statistical Significance 0.0025 Supporting Reference Compounds 60 E-value 19.618
Click to view 3D structure	Carbonic anhydrase 6	P23280	Humans	Predicted (SEA)	Prediction Confidence Score 0.344 Applicability Domain 0.361 Statistical Significance 0.0048 Supporting Reference Compounds 151 E-value 37.6012
Click to view 3D structure	Carbonic anhydrase	P53615	Saccharomyces cerevisiae S288c	Predicted (SEA)	Prediction Confidence Score 0.344 Applicability Domain 0.361 Statistical Significance 0.0017 Supporting Reference Compounds 34 E-value 13.0008
Click to view 3D structure	Carbonic anhydrase, alpha family	Q31FD6	Thiomicrospira crunogena	Predicted (SEA)	Prediction Confidence Score 0.344 Applicability Domain 0.361 Statistical Significance 0.0021 Supporting Reference Compounds 41 E-value 16.2705
Click to view 3D structure	Carbonic anhydrase	Q5AJ71	Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)	Predicted (SEA)	Prediction Confidence Score 0.344 Applicability Domain 0.361 Statistical Significance 0.0029 Supporting Reference Compounds 68 E-value 22.8098
Click to view 3D structure	Carbonic anhydrase	C0IX24	Stylophora pistillata	Predicted (SEA)	Prediction Confidence Score 0.344 Applicability Domain 0.361 Statistical Significance 0.002 Supporting Reference Compounds 41 E-value 15.8812
Click to view 3D structure	Carbonic anhydrase 15	Q99N23	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.344 Applicability Domain 0.361 Statistical Significance 0.0033 Supporting Reference Compounds 78 E-value 26.0016
Click to view 3D structure	Beta-carbonic anhydrase 1	P9WPJ7	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.344 Applicability Domain 0.361 Statistical Significance 0.0032 Supporting Reference Compounds 55 E-value 24.9118
Click to view 3D structure	Carbonic anhydrase 5B, mitochondrial	Q9Y2D0	Humans	Predicted (SEA)	Prediction Confidence Score 0.344 Applicability Domain 0.361 Statistical Significance 0.0058 Supporting Reference Compounds 157 E-value 45.3861
Click to view 3D structure	Carbonic anhydrase 13	Q9D6N1	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.342 Applicability Domain 0.361 Statistical Significance 0.0027 Supporting Reference Compounds 70 E-value 21.175
Click to view 3D structure	Carbonic anhydrase	P40881	Methanosarcina thermophila	Predicted (SEA)	Prediction Confidence Score 0.342 Applicability Domain 0.361 Statistical Significance 0.001 Supporting Reference Compounds 22 E-value 8.09632
Click to view 3D structure	Sentrin-specific protease 2	Q9HC62	Humans	Predicted (SEA)	Prediction Confidence Score 0.335 Applicability Domain 0.362 Statistical Significance 9.00e-05 Supporting Reference Compounds 10 E-value 0.700643