2-amino-5-nitrobenzenesulfonic acid (CED0191301)

Record Information

Version

1.0

Creation Date

2016-06-03 13:20:18 UTC

Update Date

2026-08-23 12:59:47 UTC

SynCED ID

CED0191301

Secondary Accession Numbers

CHEM045484

Identification

Common Name

2-amino-5-nitrobenzenesulfonic acid

Class

Small Molecule

Description

2-amino-5-nitrobenzenesulfonic acid (C6H6N2O5S) is an organic compound with an average molecular weight of 218.18 g/mol. 2-amino-5-nitrobenzenesulfonic 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 or released from two recorded sources: tobacco pipes found in household cleaning and consumer products, and ceilings within building and construction.

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
4-Nitro-2-sulfoaniline	ChEBI
p-Nitroanilin-O-sulphonic acid	ChEBI
p-Nitroaniline-2-sulfonic acid	ChEBI
p-Nitroaniline-O-sulfonic acid	ChEBI
p-Nitroaniline-O-sulphonic acid	ChEBI
4-Nitro-2-sulphoaniline	Generator
p-Nitroanilin-O-sulfonate	Generator
p-Nitroanilin-O-sulfonic acid	Generator
p-Nitroanilin-O-sulphonate	Generator
p-Nitroaniline-2-sulfonate	Generator
p-Nitroaniline-2-sulphonate	Generator
p-Nitroaniline-2-sulphonic acid	Generator
p-Nitroaniline-O-sulfonate	Generator
p-Nitroaniline-O-sulphonate	Generator
2-Amino-5-nitrobenzenesulfonate	Generator
2-Amino-5-nitrobenzenesulphonate	Generator
2-Amino-5-nitrobenzenesulphonic acid	Generator

Chemical Formula

C₆H₆N₂O₅S

Average Molecular Mass

218.180 g/mol

Monoisotopic Mass

218.000 g/mol

CAS Registry Number

96-75-3

IUPAC Name

2-amino-5-nitrobenzene-1-sulfonic acid

Traditional Name

2-amino-5-nitrobenzenesulfonic acid

SMILES

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

InChI Identifier

InChI=1S/C6H6N2O5S/c7-5-2-1-4(8(9)10)3-6(5)14(11,12)13/h1-3H,7H2,(H,11,12,13)

InChI Key

LTASFWDWBYFZQQ-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
Arylsulfonic acid or derivatives
Nitrobenzene
Benzenesulfonyl group
1-sulfo,2-unsubstituted aromatic compound
Nitroaromatic compound
Aniline or substituted anilines
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
C-nitro compound
Organic nitro compound
Organic 1,3-dipolar compound
Organic oxoazanium
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Primary amine
Organosulfur compound
Organonitrogen compound
Organic oxygen compound
Amine
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

C-nitro compound (CHEBI:66925 )
arenesulfonic acid (CHEBI:66925 )

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	0.84 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-2	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	-2.9	ChemAxon
pKa (Strongest Basic)	-2.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	126.21 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	48.71 m³·mol⁻¹	ChemAxon
Polarizability	17.92 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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	splash10-014i-0090000000-cca7c3f3de8603c76b55	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0v4r-0790000000-d3470de89d86f7906978	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-8900000000-5274e360ce94de8d856a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0090000000-a23e857c01713d98dffa	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0090000000-160212cd4a739e8749e1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-2090000000-e33a471dac083be98340	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
6633.0 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
Premature birth	Associated With?	increase	Not Available	PMC8555706

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000495	Ceilings?Ceilings in built environments can be a source of synthetic chemical contamination due to the materials used in their construction and finishes.	Building & Construction	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
CEDs000566	Tobacco Pipes?Tobacco pipes, often made from materials such as plastic, wood, or metal, can serve as sources of synthetic chemical contamination due to the residues left by tobacco products.	Household cleaning & consumer products	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
CEDs000642	Footwear?Footwear production often involves the use of various synthetic chemicals, such as adhesives, dyes, and treatments, which can contribute to environmental contamination.	Textiles, leather & furnishings	PubChem
CEDs000735	Explosives?Explosives are chemical compounds or mixtures designed to undergo rapid decomposition, releasing energy in the form of gas and heat.	Defense & military infrastructure	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
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	Endolysin	P00720	Enterobacteria phage T4	Predicted (SEA)	Prediction Confidence Score 0.406 Applicability Domain 0.406 Statistical Significance 4.00e-05 Supporting Reference Compounds 1 E-value 0.311397
Click to view 3D structure	Arylsulfatase	P51691	Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)	Predicted (SEA)	Prediction Confidence Score 0.4 Applicability Domain 0.4 Statistical Significance 7.00e-05 Supporting Reference Compounds 1 E-value 0.544945
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.365 Applicability Domain 0.455 Statistical Significance 0.013 Supporting Reference Compounds 472 E-value 101.048
Click to view 3D structure	Carbonic anhydrase 5A, mitochondrial	P35218	Humans	Predicted (SEA)	Prediction Confidence Score 0.354 Applicability Domain 0.455 Statistical Significance 0.0054 Supporting Reference Compounds 165 E-value 42.0386
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.338 Applicability Domain 0.362 Statistical Significance 0.0181 Supporting Reference Compounds 407 E-value 140.674
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.334 Applicability Domain 0.362 Statistical Significance 0.0174 Supporting Reference Compounds 372 E-value 135.769
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.334 Applicability Domain 0.362 Statistical Significance 0.0156 Supporting Reference Compounds 332 E-value 121.678
Click to view 3D structure	Carbonic anhydrase	Q6FTL6	Candida glabrata CBS 138	Predicted (SEA)	Prediction Confidence Score 0.334 Applicability Domain 0.362 Statistical Significance 0.0037 Supporting Reference Compounds 46 E-value 29.1156
Click to view 3D structure	Beta-carbonic anhydrase 1	P9WPJ7	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.334 Applicability Domain 0.362 Statistical Significance 0.0038 Supporting Reference Compounds 55 E-value 29.972
Click to view 3D structure	Carbonic anhydrase 5B, mitochondrial	Q9Y2D0	Humans	Predicted (SEA)	Prediction Confidence Score 0.334 Applicability Domain 0.362 Statistical Significance 0.007 Supporting Reference Compounds 157 E-value 54.1831
Click to view 3D structure	Carbonic anhydrase 13	Q9D6N1	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.328 Applicability Domain 0.353 Statistical Significance 0.0035 Supporting Reference Compounds 70 E-value 27.4808
Click to view 3D structure	Carbonic anhydrase 4	Q95323	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.325 Applicability Domain 0.353 Statistical Significance 0.0062 Supporting Reference Compounds 64 E-value 48.2665
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	Prediction Confidence Score 0.325 Applicability Domain 0.353 Statistical Significance 0.0126 Supporting Reference Compounds 242 E-value 98.1679
Click to view 3D structure	Carbonate dehydratase	B2V8E3	Sulfurihydrogenibium sp. (strain YO3AOP1)	Predicted (SEA)	Prediction Confidence Score 0.325 Applicability Domain 0.353 Statistical Significance 0.0029 Supporting Reference Compounds 40 E-value 22.8877
Click to view 3D structure	Carbonic anhydrase	O24855	Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)	Predicted (SEA)	Prediction Confidence Score 0.325 Applicability Domain 0.353 Statistical Significance 0.0031 Supporting Reference Compounds 38 E-value 24.4447
Click to view 3D structure	Alpha carbonic anhydrase	B5SU02	Stylophora pistillata	Predicted (SEA)	Prediction Confidence Score 0.325 Applicability Domain 0.353 Statistical Significance 0.0028 Supporting Reference Compounds 43 E-value 22.1092
Click to view 3D structure	Carbonic anhydrase 2	Q3I4V7	Cryptococcus neoformans	Predicted (SEA)	Prediction Confidence Score 0.325 Applicability Domain 0.353 Statistical Significance 0.0037 Supporting Reference Compounds 60 E-value 29.0378
Click to view 3D structure	Carbonic anhydrase 6	P23280	Humans	Predicted (SEA)	Prediction Confidence Score 0.325 Applicability Domain 0.353 Statistical Significance 0.0072 Supporting Reference Compounds 151 E-value 55.8957
Click to view 3D structure	Carbonic anhydrase	P53615	Saccharomyces cerevisiae S288c	Predicted (SEA)	Prediction Confidence Score 0.325 Applicability Domain 0.353 Statistical Significance 0.0023 Supporting Reference Compounds 34 E-value 18.2946
Click to view 3D structure	Carbonic anhydrase, alpha family	Q31FD6	Thiomicrospira crunogena	Predicted (SEA)	Prediction Confidence Score 0.325 Applicability Domain 0.353 Statistical Significance 0.0029 Supporting Reference Compounds 41 E-value 22.8877
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	Prediction Confidence Score 0.325 Applicability Domain 0.353 Statistical Significance 0.0095 Supporting Reference Compounds 172 E-value 74.1903
Click to view 3D structure	Carbonic anhydrase	Q5AJ71	Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)	Predicted (SEA)	Prediction Confidence Score 0.325 Applicability Domain 0.353 Statistical Significance 0.0043 Supporting Reference Compounds 68 E-value 33.3973
Click to view 3D structure	Carbonic anhydrase	C0IX24	Stylophora pistillata	Predicted (SEA)	Prediction Confidence Score 0.325 Applicability Domain 0.353 Statistical Significance 0.0028 Supporting Reference Compounds 41 E-value 22.1092
Click to view 3D structure	Carbonic anhydrase 15	Q99N23	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.325 Applicability Domain 0.353 Statistical Significance 0.0049 Supporting Reference Compounds 78 E-value 37.8347
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	Prediction Confidence Score 0.325 Applicability Domain 0.353 Statistical Significance 0.0089 Supporting Reference Compounds 193 E-value 69.208