3-amino-4-methoxybenzenesulphonic acid (CED0166295)

Record Information

Version

1.0

Creation Date

2016-06-03 12:54:00 UTC

Update Date

2026-08-24 10:10:55 UTC

SynCED ID

CED0166295

Secondary Accession Numbers

CHEM045175

Identification

Common Name

3-amino-4-methoxybenzenesulphonic acid

Class

Small Molecule

Description

3-amino-4-methoxybenzenesulphonic acid (C7H9NO4S) is an organic compound with an average molecular weight of 203.21 g/mol. 3-amino-4-methoxybenzenesulphonic acid belongs to the benzenesulfonic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid has been identified in one recorded source: drinking water and water supply, specifically drinking water. The recorded exposure route for this compound is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
3-Amino-4-methoxybenzenesulfonate	Generator
3-Amino-4-methoxybenzenesulphonate	Generator
3-Amino-4-methoxybenzenesulphonic acid	Generator

Chemical Formula

C₇H₉NO₄S

Average Molecular Mass

203.210 g/mol

Monoisotopic Mass

203.025 g/mol

CAS Registry Number

98-42-0

IUPAC Name

3-amino-4-methoxybenzene-1-sulfonic acid

Traditional Name

3-amino-4-methoxybenzenesulfonic acid

SMILES

COC1=C(N)C=C(C=C1)S(O)(=O)=O

InChI Identifier

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

InChI Key

FLIOATBXVNLPLK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonic acids and derivatives

Direct Parent

Benzenesulfonic acids and derivatives

Alternative Parents

Substituents

Benzenesulfonate
Aminophenyl ether
Arylsulfonic acid or derivatives
Benzenesulfonyl group
Methoxyaniline
1-sulfo,2-unsubstituted aromatic compound
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Aniline or substituted anilines
Alkyl aryl ether
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Ether
Organic nitrogen compound
Primary amine
Organic oxide
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Amine
Organic oxygen compound
Hydrocarbon derivative
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	7.32 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-0.054	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	-3.5	ChemAxon
pKa (Strongest Basic)	3.26	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	89.62 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	47.84 m³·mol⁻¹	ChemAxon
Polarizability	18.61 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0590000000-1c1d089d56162515ac6d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0fk9-0940000000-c05ca0fd7b6349434553	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0fvl-9300000000-09582c316c8e99a92b4b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0090000000-7402b758338ed63099ee	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0ue9-4890000000-54d02c3bf8430cac8936	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-9300000000-4eed5bc58745c5a7f0ff	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
6501.0 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
CEDs000115	Drinking water?Drinking water can be a medium for synthetic chemical contamination, often originating from various industrial processes and agricultural practices.	Drinking water & water supply	Not Available
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
CEDs000592	Marine Propulsion Or Steering?Marine propulsion and steering systems often rely on various synthetic chemicals, including lubricants, fuels, and hydraulic fluids.	Marine, shipping & aquaculture	PubChem
CEDs000594	Ship Hulls?Ship hulls are often treated with various synthetic chemicals to enhance durability, prevent corrosion, and inhibit the growth of marine organisms.	Marine, shipping & aquaculture	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
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
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
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 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.405 Applicability Domain 0.676 Statistical Significance 0.007 Supporting Reference Compounds 472 E-value 54.728
Click to view 3D structure	Carbonic anhydrase 4	Q95323	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.392 Applicability Domain 0.676 Statistical Significance 0.0021 Supporting Reference Compounds 64 E-value 16.4262
Click to view 3D structure	Matrix metalloproteinase-9	P14780	Humans	Predicted (SEA)	Prediction Confidence Score 0.35 Applicability Domain 0.676 Statistical Significance 0.0172 Supporting Reference Compounds 292 E-value 134.29
Click to view 3D structure	Neutrophil collagenase	P22894	Humans	Predicted (SEA)	Prediction Confidence Score 0.343 Applicability Domain 0.676 Statistical Significance 0.0147 Supporting Reference Compounds 176 E-value 114.438
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.336 Applicability Domain 0.351 Statistical Significance 0.0152 Supporting Reference Compounds 332 E-value 118.72
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.334 Applicability Domain 0.351 Statistical Significance 0.0173 Supporting Reference Compounds 372 E-value 135.068
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	Prediction Confidence Score 0.333 Applicability Domain 0.351 Statistical Significance 0.008 Supporting Reference Compounds 172 E-value 62.2794
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.333 Applicability Domain 0.351 Statistical Significance 0.0196 Supporting Reference Compounds 407 E-value 152.351
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	Prediction Confidence Score 0.332 Applicability Domain 0.351 Statistical Significance 0.0111 Supporting Reference Compounds 242 E-value 86.3348
Click to view 3D structure	D(2) dopamine receptor	Q9GJU1	Canis lupus familiaris	Predicted (SEA)	Prediction Confidence Score 0.328 Applicability Domain 0.328 Statistical Significance 6.60e-04 Supporting Reference Compounds 1 E-value 5.13805
Click to view 3D structure	Carbonic anhydrase 5A, mitochondrial	P35218	Humans	Predicted (SEA)	Prediction Confidence Score 0.325 Applicability Domain 0.341 Statistical Significance 0.0097 Supporting Reference Compounds 165 E-value 75.2023
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	Prediction Confidence Score 0.325 Applicability Domain 0.351 Statistical Significance 0.0089 Supporting Reference Compounds 193 E-value 69.5194
Click to view 3D structure	Carbonate dehydratase	B2V8E3	Sulfurihydrogenibium sp. (strain YO3AOP1)	Predicted (SEA)	Prediction Confidence Score 0.32 Applicability Domain 0.328 Statistical Significance 0.0032 Supporting Reference Compounds 40 E-value 24.9118
Click to view 3D structure	Carbonic anhydrase	O24855	Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)	Predicted (SEA)	Prediction Confidence Score 0.32 Applicability Domain 0.328 Statistical Significance 0.0034 Supporting Reference Compounds 38 E-value 26.858
Click to view 3D structure	Carbonic anhydrase	Q6FTL6	Candida glabrata CBS 138	Predicted (SEA)	Prediction Confidence Score 0.32 Applicability Domain 0.328 Statistical Significance 0.0051 Supporting Reference Compounds 46 E-value 39.781
Click to view 3D structure	Alpha carbonic anhydrase	B5SU02	Stylophora pistillata	Predicted (SEA)	Prediction Confidence Score 0.32 Applicability Domain 0.328 Statistical Significance 0.0031 Supporting Reference Compounds 43 E-value 24.3668
Click to view 3D structure	Carbonic anhydrase 2	Q3I4V7	Cryptococcus neoformans	Predicted (SEA)	Prediction Confidence Score 0.32 Applicability Domain 0.328 Statistical Significance 0.0041 Supporting Reference Compounds 60 E-value 31.6068
Click to view 3D structure	Carbonic anhydrase 6	P23280	Humans	Predicted (SEA)	Prediction Confidence Score 0.32 Applicability Domain 0.328 Statistical Significance 0.008 Supporting Reference Compounds 151 E-value 62.5908
Click to view 3D structure	Carbonic anhydrase	P53615	Saccharomyces cerevisiae S288c	Predicted (SEA)	Prediction Confidence Score 0.32 Applicability Domain 0.328 Statistical Significance 0.0025 Supporting Reference Compounds 34 E-value 19.8516
Click to view 3D structure	Carbonic anhydrase, alpha family	Q31FD6	Thiomicrospira crunogena	Predicted (SEA)	Prediction Confidence Score 0.32 Applicability Domain 0.328 Statistical Significance 0.0032 Supporting Reference Compounds 41 E-value 24.9118
Click to view 3D structure	Carbonic anhydrase	Q5AJ71	Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)	Predicted (SEA)	Prediction Confidence Score 0.32 Applicability Domain 0.328 Statistical Significance 0.0047 Supporting Reference Compounds 68 E-value 36.9784
Click to view 3D structure	Carbonic anhydrase	C0IX24	Stylophora pistillata	Predicted (SEA)	Prediction Confidence Score 0.32 Applicability Domain 0.328 Statistical Significance 0.0031 Supporting Reference Compounds 41 E-value 24.3668
Click to view 3D structure	Carbonic anhydrase 15	Q99N23	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.32 Applicability Domain 0.328 Statistical Significance 0.0053 Supporting Reference Compounds 78 E-value 41.5715
Click to view 3D structure	Beta-carbonic anhydrase 1	P9WPJ7	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.32 Applicability Domain 0.328 Statistical Significance 0.0049 Supporting Reference Compounds 55 E-value 38.1461
Click to view 3D structure	Carbonic anhydrase 5B, mitochondrial	Q9Y2D0	Humans	Predicted (SEA)	Prediction Confidence Score 0.32 Applicability Domain 0.328 Statistical Significance 0.0086 Supporting Reference Compounds 157 E-value 67.1839