1-Naphthalenesulfonic acid, 4-amino- (CED0183962)

Record Information

Version

1.0

Creation Date

2016-05-19 04:47:02 UTC

Update Date

2026-08-18 07:07:40 UTC

Accession Number

CHEM015261

Identification

Common Name

1-Naphthalenesulfonic acid, 4-amino-

Class

Small Molecule

Description

1-Naphthalenesulfonic acid, 4-amino- is an organic compound with the chemical formula C10H9NO3S and an average molecular weight of 223.25 g/mol. 1-Naphthalenesulfonic acid, 4-amino- belongs to the naphthalene sulfonic acids and derivatives, a subclass of naphthalenes within the organic compounds. It is further classified under the superclass of benzenoids. The compound is associated with seven recorded sources of release or occurrence. These sources include electrical and electronic equipment, specifically hybrid capacitors, electrodes, thin magnetic films, and conductors or conductive bodies characterised by the conductive materials. Additionally, it is found in household cleaning and consumer products, such as soap detergents and bleaching agents. The compound is also linked to food, food processing, and cookware, where it is utilized in food preservation.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Naphthylamine-4-sulfonic acid	ChEBI
4-Amino-1-naphthalene sulfonic acid	ChEBI
4-Aminonaphthalin-1-sulfonsaeure	ChEBI
alpha-Naphthylamine-4-sulfonic acid	ChEBI
alpha-Naphthylamine-p-sulfonic acid	ChEBI
Naphthionsaeure	ChEBI
Piria's acid	ChEBI
Piria-saeure	ChEBI
1-Naphthylamine-4-sulfonate	Generator
1-Naphthylamine-4-sulphonate	Generator
1-Naphthylamine-4-sulphonic acid	Generator
4-Amino-1-naphthalene sulfonate	Generator
4-Amino-1-naphthalene sulphonate	Generator
4-Amino-1-naphthalene sulphonic acid	Generator
4-Aminonaphthalin-1-sulphonsaeure	Generator
a-Naphthylamine-4-sulfonate	Generator
a-Naphthylamine-4-sulfonic acid	Generator
a-Naphthylamine-4-sulphonate	Generator
a-Naphthylamine-4-sulphonic acid	Generator
alpha-Naphthylamine-4-sulfonate	Generator
alpha-Naphthylamine-4-sulphonate	Generator
alpha-Naphthylamine-4-sulphonic acid	Generator
Α-naphthylamine-4-sulfonate	Generator
Α-naphthylamine-4-sulfonic acid	Generator
Α-naphthylamine-4-sulphonate	Generator
Α-naphthylamine-4-sulphonic acid	Generator
a-Naphthylamine-p-sulfonate	Generator
a-Naphthylamine-p-sulfonic acid	Generator
a-Naphthylamine-p-sulphonate	Generator
a-Naphthylamine-p-sulphonic acid	Generator
alpha-Naphthylamine-p-sulfonate	Generator
alpha-Naphthylamine-p-sulphonate	Generator
alpha-Naphthylamine-p-sulphonic acid	Generator
Α-naphthylamine-p-sulfonate	Generator
Α-naphthylamine-p-sulfonic acid	Generator
Α-naphthylamine-p-sulphonate	Generator
Α-naphthylamine-p-sulphonic acid	Generator
Naphthionate	Generator
4-Amino-1-naphthalenesulfonic acid	MeSH
4-Aminonaphthalene-1-sulfonic acid	MeSH
4-Aminonaphthalenesulfonic acid	MeSH
Naphthionic acid, cobalt salt	MeSH
Naphthionic acid, copper (2+) salt (2:1)	MeSH
Naphthionic acid, magnesium (2:1) salt	MeSH
Naphthionic acid, monosodium salt	MeSH

Chemical Formula

C₁₀H₉NO₃S

Average Molecular Mass

223.250 g/mol

Monoisotopic Mass

223.030 g/mol

CAS Registry Number

84-86-6

IUPAC Name

4-aminonaphthalene-1-sulfonic acid

Traditional Name

naphthionic acid

SMILES

NC1=CC=C(C2=CC=CC=C12)S(O)(=O)=O

InChI Identifier

InChI=1S/C10H9NO3S/c11-9-5-6-10(15(12,13)14)8-4-2-1-3-7(8)9/h1-6H,11H2,(H,12,13,14)

InChI Key

NRZRRZAVMCAKEP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 1-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Naphthalene sulfonic acids and derivatives

Direct Parent

1-naphthalene sulfonates

Alternative Parents

Substituents

1-naphthalene sulfonate
1-naphthalene sulfonic acid or derivatives
Arylsulfonic acid or derivatives
1-sulfo,2-unsubstituted aromatic compound
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Primary amine
Organosulfur compound
Organonitrogen compound
Organic nitrogen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

aminonaphthalenesulfonic acid (CHEBI:38219 )

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	1.14 g/L	ALOGPS
logP	-0.92	ALOGPS
logP	1.09	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	-2.8	ChemAxon
pKa (Strongest Basic)	2.68	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	80.39 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	57.83 m³·mol⁻¹	ChemAxon
Polarizability	21.32 Å³	ChemAxon
Number of Rings	2	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 GC-MS	Predicted GC-MS Spectrum	splash10-0596-2960000000-ae91fbc837c53f0ddd60	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0190000000-18b85f312ba4ea6c5973	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-006x-0970000000-d5225381b9e8655401d5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014l-0900000000-142e14135329d4cf36da	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-1190000000-1d051124391778d33639	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00ec-4690000000-43e892aeb80a62ddd830	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-9100000000-e6efb99137670079b3a6	Not Available	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum
1D NMR	¹H NMR Spectrum (1D, D₂O, predicted)	Not Available	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
5415.0	Log mg/kg	[3000:9600]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
511	Conductors Or Conductive Bodies Characterised By The Conductive Materials	Electrical & Electronic Equipment	Not Available
519	Electrodes	Electrical & Electronic Equipment	Not Available
524	Hybrid Capacitors	Electrical & Electronic Equipment	Not Available
538	Thin Magnetic Films	Electrical & Electronic Equipment	Not Available
545	Food Preservation	Food, food processing & cookware	Not Available
555	Bleaching Agents	Household cleaning & consumer products	Not Available
563	Soap Detergents	Household cleaning & consumer products	Not Available
581	Paper Making Machines	Industrial manufacturing & chemical processing	Not Available
603	Nematocides	Agriculture & land management	Not Available
611	Anti Perspirants Or Body Deoderants	Personal care & cosmetics	Not Available
631	Anthraquinone Dyes	Textiles, leather & furnishings	Not Available
633	Azo Dyes	Textiles, leather & furnishings	Not Available
642	Footwear	Textiles, leather & furnishings	Not Available
648	Nitro Dyes	Textiles, leather & furnishings	Not Available
652	Ropes	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	Sentrin-specific protease 3	Q9H4L4	Humans	Predicted (SEA)	0.233548
Click to view 3D structure	Sentrin-specific protease 2	Q9HC62	Humans	Predicted (SEA)	0.467095
Click to view 3D structure	Sentrin-specific protease 7	Q9BQF6	Humans	Predicted (SEA)	5.83869
Click to view 3D structure	Casein kinase I isoform alpha	P48729	Humans	Predicted (SEA)	499.714
Click to view 3D structure	Indoleamine 2,3-dioxygenase 1	P14902	Humans	Predicted (SEA)	25.6124
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	354.525
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	158.267
Click to view 3D structure	Carbonic anhydrase 6	P23280	Humans	Predicted (SEA)	91.3171
Click to view 3D structure	Carbonic anhydrase 2	Q3I4V7	Cryptococcus neoformans	Predicted (SEA)	47.8773
Click to view 3D structure	Carbonic anhydrase	Q5AJ71	Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)	Predicted (SEA)	56.5185
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	304.079
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	110.702
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	294.737
Click to view 3D structure	Carbonate dehydratase	B2V8E3	Sulfurihydrogenibium sp. (strain YO3AOP1)	Predicted (SEA)	37.6012
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	263.753
Click to view 3D structure	Carbonic anhydrase	O24855	Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)	Predicted (SEA)	37.0562
Click to view 3D structure	Alpha carbonic anhydrase	B5SU02	Stylophora pistillata	Predicted (SEA)	36.3556
Click to view 3D structure	Carbonic anhydrase, alpha family	Q31FD6	Thiomicrospira crunogena	Predicted (SEA)	37.6012
Click to view 3D structure	Carbonic anhydrase	C0IX24	Stylophora pistillata	Predicted (SEA)	36.2777
Click to view 3D structure	Carbonic anhydrase 15	Q99N23	Mus musculus	Predicted (SEA)	66.2497
Click to view 3D structure	Carbonic anhydrase 5B, mitochondrial	Q9Y2D0	Humans	Predicted (SEA)	105.953
Click to view 3D structure	Carbonic anhydrase 4	Q95323	Bos taurus	Predicted (SEA)	77.1486
Click to view 3D structure	Carbonic anhydrase	Q6FTL6	Candida glabrata CBS 138	Predicted (SEA)	60.1774
Click to view 3D structure	Carbonic anhydrase	P53615	Saccharomyces cerevisiae S288c	Predicted (SEA)	31.4511
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	137.949