4-sulphoanthranilic acid (CED0189900)

Record Information

Version

1.0

Creation Date

2016-06-03 12:30:14 UTC

Update Date

2026-08-24 07:43:46 UTC

Accession Number

CHEM044713

Identification

Common Name

4-sulphoanthranilic acid

Class

Small Molecule

Description

4-sulphoanthranilic acid is an organic compound with the formula C7H7NO5S and an average molecular weight of 217.20 g/mol. 4-sulphoanthranilic acid belongs to the benzenesulfonic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. This compound is identified as being found in or released from drinking water and water supply, specifically drinking water. The recorded exposure route for this substance is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Amino-4-sulfobenzoate	Generator
2-Amino-4-sulphobenzoate	Generator
2-Amino-4-sulphobenzoic acid	Generator

Chemical Formula

C₇H₇NO₅S

Average Molecular Mass

217.200 g/mol

Monoisotopic Mass

217.004 g/mol

CAS Registry Number

98-43-1

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

NC1=C(C=CC(=C1)S(O)(=O)=O)C(O)=O

InChI Identifier

InChI=1S/C7H7NO5S/c8-6-3-4(14(11,12)13)1-2-5(6)7(9)10/h1-3H,8H2,(H,9,10)(H,11,12,13)

InChI Key

GRGSHONWRKRWGP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 4-sulfobenzoic acids. These are sulfobenzoic acid carrying the sulfonyl group at the 4-position of the benzene group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonic acids and derivatives

Direct Parent

4-sulfobenzoic acids

Alternative Parents

Substituents

4-sulfobenzoic acid
Aminobenzoic acid
Aminobenzoic acid or derivatives
Arylsulfonic acid or derivatives
Benzenesulfonyl group
Benzoic acid or derivatives
Benzoic acid
1-sulfo,2-unsubstituted aromatic compound
Aniline or substituted anilines
Benzoyl
Vinylogous amide
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Amino acid
Amino acid or derivatives
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Primary amine
Amine
Organic oxygen compound
Organopnictogen compound
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

Not Available

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0uxr-0190000000-87c754bc60a062d52cc0	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0uk9-0590000000-5f26e912c932179273ce	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0007-9200000000-6f0d8a0dffea1b22f1c2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00xr-0970000000-5746b5583206b62fb975	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0910000000-bc3845f4aee69994489a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-006x-9800000000-9b76e3f93ebf9bdade95	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
5606.0	Log mg/kg	[3200:10000]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
115	Drinking water	Drinking water & water supply	Not Available
631	Anthraquinone Dyes	Textiles, leather & furnishings	Not Available
633	Azo Dyes	Textiles, leather & furnishings	Not Available
648	Nitro Dyes	Textiles, leather & furnishings	Not Available

Pathways

0 pathways

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 13	Q9D6N1	Mus musculus	Predicted (SEA)	27.6365
Click to view 3D structure	3-hydroxyanthranilate 3,4-dioxygenase	P46952	Humans	Predicted (SEA)	0.0778492
Click to view 3D structure	3-hydroxyanthranilate 3,4-dioxygenase	P46953	Rattus norvegicus	Predicted (SEA)	0.0778492
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	72.4776
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	106.731
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	52.2368
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	153.129
Click to view 3D structure	Carbonic anhydrase 4	Q95323	Bos taurus	Predicted (SEA)	37.5233
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	123.157
Click to view 3D structure	Carbonic anhydrase 6	P23280	Humans	Predicted (SEA)	41.4158
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	136.392
Click to view 3D structure	Carbonic anhydrase 5B, mitochondrial	Q9Y2D0	Humans	Predicted (SEA)	48.9672
Click to view 3D structure	Carbonic anhydrase 5A, mitochondrial	P35218	Humans	Predicted (SEA)	57.4527
Click to view 3D structure	Carbonate dehydratase	B2V8E3	Sulfurihydrogenibium sp. (strain YO3AOP1)	Predicted (SEA)	17.9053
Click to view 3D structure	Carbonic anhydrase	O24855	Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)	Predicted (SEA)	19.4623
Click to view 3D structure	Carbonic anhydrase	Q6FTL6	Candida glabrata CBS 138	Predicted (SEA)	27.4029
Click to view 3D structure	Alpha carbonic anhydrase	B5SU02	Stylophora pistillata	Predicted (SEA)	17.7496
Click to view 3D structure	Carbonic anhydrase 2	Q3I4V7	Cryptococcus neoformans	Predicted (SEA)	22.3427
Click to view 3D structure	Carbonic anhydrase, alpha family	Q31FD6	Thiomicrospira crunogena	Predicted (SEA)	17.9053
Click to view 3D structure	Carbonic anhydrase	Q5AJ71	Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)	Predicted (SEA)	25.5345
Click to view 3D structure	Carbonic anhydrase	C0IX24	Stylophora pistillata	Predicted (SEA)	17.7496
Click to view 3D structure	Carbonic anhydrase 15	Q99N23	Mus musculus	Predicted (SEA)	29.1156
Click to view 3D structure	Beta-carbonic anhydrase 1	P9WPJ7	Mycobacterium tuberculosis	Predicted (SEA)	27.9479
Click to view 3D structure	Delta carbonic anhydrase	Q5U9J1	Conticribra weissflogii	Predicted (SEA)	16.9711
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	66.5611