8-Hydroxy-5,7-dinitro-2-naphthalenesulfonic acid (CED0192025)

Record Information
Version1.0
Creation Date2016-05-22 03:54:15 UTC
Update Date2026-08-18 04:16:44 UTC
SynCED IDCED0192025
Secondary Accession Numbers
  • CHEM017070
Identification
Common Name8-Hydroxy-5,7-dinitro-2-naphthalenesulfonic acid
ClassSmall Molecule
Description
8-Hydroxy-5,7-dinitro-2-naphthalenesulfonic acid is an organic compound with the chemical formula C10H6N2O8S and an average molecular weight of 314.22 g/mol. 8-Hydroxy-5,7-dinitro-2-naphthalenesulfonic acid 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 found in or released from nine recorded sources. Within the category of electrical and electronic equipment, it is associated with electrodes, fixed capacitors and their manufacture, electric switches, electric hearing aids, and conductors or conductive bodies characterised by the conductive materials, along with one additional source. It is also identified in household cleaning and consumer products, specifically within soap detergents and bleaching agents. Additionally, the compound is linked to food, food processing and cookware, where it is used in food preservation.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
2,4-Dinitro-1-naphthol-7-sulfonic acidChEBI
2,4-Dinitronaphtholsulfonic acidChEBI
Naphthol yellowChEBI
2,4-Dinitro-1-naphthol-7-sulfonateGenerator
2,4-Dinitro-1-naphthol-7-sulphonateGenerator
2,4-Dinitro-1-naphthol-7-sulphonic acidGenerator
2,4-DinitronaphtholsulfonateGenerator
2,4-DinitronaphtholsulphonateGenerator
2,4-Dinitronaphtholsulphonic acidGenerator
FlavianateGenerator
2,4-Dinitro-1-naphthol-7-sulfonic acid disodium saltMeSH
Naphthol yellow, barium salt (1:1)MeSH
Naphthol yellow, monosodium saltMeSH
Naphthol yellow, disodium saltMeSH
Naphthol yellow SMeSH
Naphthol yellow, dipotassium saltMeSH
Naphthol yellow, aluminum salt (3:2)MeSH
8-Hydroxy-5,7-dinitronaphthalene-2-sulfonateGenerator
8-Hydroxy-5,7-dinitronaphthalene-2-sulphonateGenerator
8-Hydroxy-5,7-dinitronaphthalene-2-sulphonic acidGenerator
Chemical FormulaC10H6N2O8S
Average Molecular Mass314.220 g/mol
Monoisotopic Mass313.984 g/mol
CAS Registry Number483-84-1
IUPAC Name8-hydroxy-5,7-dinitronaphthalene-2-sulfonic acid
Traditional Namenaphthol yellow S
SMILESOC1=C(C=C(C2=C1C=C(C=C2)S(O)(=O)=O)N(=O)=O)N(=O)=O
InChI IdentifierInChI=1S/C10H6N2O8S/c13-10-7-3-5(21(18,19)20)1-2-6(7)8(11(14)15)4-9(10)12(16)17/h1-4,13H,(H,18,19,20)
InChI KeyFCQJEPASRCXVCB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 2-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNaphthalene sulfonic acids and derivatives
Direct Parent2-naphthalene sulfonates
Alternative Parents
Substituents
  • 2-naphthalene sulfonate
  • 2-naphthalene sulfonic acid or derivatives
  • 1-nitronaphthalene
  • 2-nitronaphthalene
  • 1-naphthol
  • Arylsulfonic acid or derivatives
  • 1-sulfo,2-unsubstituted aromatic compound
  • Nitroaromatic compound
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Organosulfonic acid
  • Sulfonyl
  • C-nitro compound
  • Organic nitro compound
  • Organic oxoazanium
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organosulfur compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.019 g/LALOGPS
logP-0.12ALOGPS
logP1.72ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)-2.9ChemAxon
pKa (Strongest Basic)-7.9ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area166.24 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity69.76 m³·mol⁻¹ChemAxon
Polarizability25.82 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-0009000000-17f9640f6425e9ca8655Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00kb-0097000000-f1c57e7d7f0e45a93257Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0gb9-0190000000-586c90e1f2bcfaf8a92dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-0009000000-859fcd2a80facbf3f972Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-0009000000-157c52bb83328fd477dbNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01q9-9035000000-1e25f0f33bb1ecf1c0e3Not AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
2094.0 Log mg/kg [1200:3700]RatLD50oralpredictedNot AvailableNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000233Brushes?Brushes used in personal care and cosmetics can be a source of synthetic chemical contamination due to the materials and coatings used in their manufacturing.Personal care & cosmeticsNot Available
CEDs000490Personal care & cosmeticsNot Available
CEDs000511Conductors 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 EquipmentNot Available
CEDs000516Electric Hearing Aids?Electric hearing aids are small electronic devices designed to amplify sound for individuals with hearing loss.Electrical & Electronic EquipmentNot Available
CEDs000517Electric Switches?Electric switches, integral components in numerous devices, can be a source of synthetic chemical contamination due to the materials and manufacturing processes involved in their production.Electrical & Electronic EquipmentNot Available
CEDs000519Electrodes?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 EquipmentNot Available
CEDs000521Fixed Capacitors And Their Manufacture?Fixed capacitors are passive electronic components used to store and release electrical energy, playing a critical role in various circuits.Electrical & Electronic EquipmentNot Available
CEDs000524Hybrid Capacitors?Hybrid capacitors are energy storage devices that combine the properties of electrolytic and supercapacitors, utilizing a combination of electrochemical principles to achieve higher energy density and power density.Electrical & Electronic EquipmentNot Available
CEDs000545Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.Food, food processing & cookwareNot Available
CEDs000555Bleaching 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 productsNot Available
CEDs000563Soap Detergents?Soap detergents are synthetic surfactants designed to enhance the cleaning efficacy of water by reducing surface tension, allowing for better interaction with dirt and grease.Household cleaning & consumer productsNot Available
CEDs000609Aftershave?Aftershave is a grooming product typically used to soothe and protect the skin following shaving.Personal care & cosmeticsNot Available
CEDs000610Aftersun Products?Aftersun products are designed to soothe and hydrate the skin after sun exposure, often containing various synthetic chemicals such as emollients, preservatives, and fragrances.Personal care & cosmeticsNot Available
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.Personal care & cosmeticsNot Available
CEDs000613Depilatories?Depilatories are products designed to remove unwanted hair through the application of synthetic chemicals that break down the protein structure of hair, facilitating its removal.Personal care & cosmeticsNot Available
CEDs000615Eye Makeup Products?Eye makeup products, including mascaras, eyeliners, and eyeshadows, often contain a variety of synthetic chemicals such as pigments, preservatives, and film-forming agents.Personal care & cosmeticsNot Available
CEDs000617Lip Care Products?Lip care products, including lipsticks, balms, and glosses, often contain a variety of synthetic chemicals such as parabens, phthalates, and synthetic fragrances.Personal care & cosmeticsNot Available
CEDs000618Lip Makeup Products?Lip makeup products, such as lipsticks, lip glosses, and lip liners, often contain a variety of synthetic chemicals, including pigments, preservatives, and emollients.Personal care & cosmeticsNot Available
CEDs000619Manicure Pedicure?Manicure and pedicure procedures often involve the use of various synthetic chemicals, including solvents, nail polishes, and nail adhesives.Personal care & cosmeticsNot Available
CEDs000630Toys?Toys, particularly those made from synthetic materials such as plastics, can be a source of chemical contamination due to the presence of various additives and compounds used in their production.Recreation & sports surfacesNot Available
CEDs000632Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.Textiles, leather & furnishingsNot Available
CEDs000645Inorganic Fibres?Inorganic fibres, such as asbestos, glass wool, and ceramic fibres, are used in various applications due to their thermal resistance, strength, and durability.Textiles, leather & furnishingsNot Available
CEDs000685Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.Building & ConstructionNot Available
CEDs000696Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.Industrial manufacturing & chemical processingNot Available
CEDs000698Jewellery?Jewellery production often involves the use of various synthetic chemicals during the extraction and processing of metals.Mining & metal processingNot Available
CEDs000703Blackboards?Blackboards, traditionally made from slate or coated wood, can also be produced using synthetic materials that may contain various chemicals.Paper, pulp & fiber productsNot Available
CEDs000734Coating Compositions?Coating compositions, which include paints, sealants, and varnishes, are formulated with a variety of synthetic chemicals such as solvents, resins, pigments, and additives.Building & ConstructionNot Available
CEDs000739Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.Paper, pulp & fiber productsNot Available
CEDs000740Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.Paper, pulp & fiber productsNot Available
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsNot Available
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureBeta-ketoacyl-ACP-synthase IIIO77078Plasmodium falciparumPredicted (SEA)
Prediction Confidence Score
0.26
Applicability Domain
0.26 Low confidence
Statistical Significance
0.0017
Supporting Reference Compounds
1
E-value
13.5458
Tyrosine-protein phosphatase non-receptor type 11 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 11Q06124HumansPredicted (SEA)
Prediction Confidence Score
0.259
Applicability Domain
0.294 Low confidence
Statistical Significance
0.0228
Supporting Reference Compounds
109
E-value
177.418
Click to view 3D structureInhibitor of growth protein 2Q9H160HumansPredicted (SEA)
Prediction Confidence Score
0.259
Applicability Domain
0.259 Low confidence
Statistical Significance
0.0045
Supporting Reference Compounds
1
E-value
35.2657
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)
Prediction Confidence Score
0.258
Applicability Domain
0.28 Low confidence
Statistical Significance
0.0933
Supporting Reference Compounds
332
E-value
726.645
Alpha-ketoglutarate-dependent dioxygenase FTO structureClick to view 3D structureAlpha-ketoglutarate-dependent dioxygenase FTOQ9C0B1HumansPredicted (SEA)
Prediction Confidence Score
0.257
Applicability Domain
0.271 Low confidence
Statistical Significance
0.0052
Supporting Reference Compounds
36
E-value
40.7151
Large T antigen structureClick to view 3D structureLarge T antigenP03070Simian virus 40Predicted (SEA)
Prediction Confidence Score
0.256
Applicability Domain
0.309
Statistical Significance
0.0098
Supporting Reference Compounds
78
E-value
76.4479
Dual specificity protein phosphatase 5 structureClick to view 3D structureDual specificity protein phosphatase 5Q16690HumansPredicted (SEA)
Prediction Confidence Score
0.256
Applicability Domain
0.256 Low confidence
Statistical Significance
6.00e-05
Supporting Reference Compounds
1
E-value
0.467095
Thioredoxin reductase structureClick to view 3D structureThioredoxin reductaseP61076Plasmodium falciparum 3D7Predicted (SEA)
Prediction Confidence Score
0.255
Applicability Domain
0.255 Low confidence
Statistical Significance
4.70e-04
Supporting Reference Compounds
1
E-value
3.65891
Click to view 3D structureCarboxylesteraseB3TNN2Loxostege sticticalisPredicted (SEA)
Prediction Confidence Score
0.255
Applicability Domain
0.255 Low confidence
Statistical Significance
2.60e-04
Supporting Reference Compounds
1
E-value
2.02408
Protein Tat structureClick to view 3D structureProtein TatP04608Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)Predicted (SEA)
Prediction Confidence Score
0.25
Applicability Domain
0.339
Statistical Significance
0.0185
Supporting Reference Compounds
108
E-value
143.71
Catechol O-methyltransferase structureClick to view 3D structureCatechol O-methyltransferaseP22734Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.344
Applicability Domain
0.385
Statistical Significance
3.00e-04
Supporting Reference Compounds
15
E-value
2.33548
Genome polyprotein structureClick to view 3D structureGenome polyproteinP29990dengue virus type 2Predicted (SEA)
Prediction Confidence Score
0.322
Applicability Domain
0.34
Statistical Significance
0.0012
Supporting Reference Compounds
58
E-value
9.73115
Click to view 3D structureCatechol O-methyltransferaseQ99028Sus scrofaPredicted (SEA)
Prediction Confidence Score
0.312
Applicability Domain
0.357
Statistical Significance
2.40e-04
Supporting Reference Compounds
2
E-value
1.86838
DNA (cytosine-5)-methyltransferase 1 structureClick to view 3D structureDNA (cytosine-5)-methyltransferase 1P26358HumansPredicted (SEA)
Prediction Confidence Score
0.303
Applicability Domain
0.595
Statistical Significance
0.0072
Supporting Reference Compounds
116
E-value
56.285
Induced myeloid leukemia cell differentiation protein Mcl-1 structureClick to view 3D structureInduced myeloid leukemia cell differentiation protein Mcl-1Q07820HumansPredicted (SEA)
Prediction Confidence Score
0.297
Applicability Domain
0.4
Statistical Significance
0.022
Supporting Reference Compounds
343
E-value
171.19
Endolysin structureClick to view 3D structureEndolysinP00720Enterobacteria phage T4Predicted (SEA)
Prediction Confidence Score
0.289
Applicability Domain
0.289 Low confidence
Statistical Significance
0.0014
Supporting Reference Compounds
1
E-value
11.2103
G-protein coupled receptor 35 structureClick to view 3D structureG-protein coupled receptor 35Q9HC97HumansPredicted (SEA)
Prediction Confidence Score
0.282
Applicability Domain
0.333
Statistical Significance
0.0068
Supporting Reference Compounds
115
E-value
53.3267
Click to view 3D structureATP-dependent molecular chaperone HSP82C4YTQ8Candida albicans (strain WO-1) (Yeast)Predicted (SEA)
Prediction Confidence Score
0.278
Applicability Domain
0.298 Low confidence
Statistical Significance
0.0195
Supporting Reference Compounds
205
E-value
151.806
Transthyretin structureClick to view 3D structureTransthyretinP02766HumansPredicted (SEA)
Prediction Confidence Score
0.277
Applicability Domain
0.385
Statistical Significance
0.0064
Supporting Reference Compounds
55
E-value
49.9792
Click to view 3D structurePutative nitroreductaseQ4A0P1Staphylococcus saprophyticus subsp. saprophyticus (strain ATCC 15305 / DSM20229 / NCIMB 8711 / NCTC 7292 / S-41)Predicted (SEA)
Prediction Confidence Score
0.276
Applicability Domain
0.292 Low confidence
Statistical Significance
2.70e-04
Supporting Reference Compounds
2
E-value
2.10193
Protein RecA structureClick to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)
Prediction Confidence Score
0.272
Applicability Domain
0.34
Statistical Significance
0.0392
Supporting Reference Compounds
296
E-value
304.858
Click to view 3D structureModulator of drug activity AQ8X6S1Escherichia coli O157:H7Predicted (SEA)
Prediction Confidence Score
0.268
Applicability Domain
0.292 Low confidence
Statistical Significance
9.00e-05
Supporting Reference Compounds
2
E-value
0.700643
Click to view 3D structureGlucose-6-phosphate dehydrogenase-6-phosphogluconolactonaseQ9BHT9Plasmodium bergheiPredicted (SEA)
Prediction Confidence Score
0.263
Applicability Domain
0.339
Statistical Significance
0.0094
Supporting Reference Compounds
105
E-value
73.1783
Click to view 3D structureNonstructural protein 1Q194T2Influenza A virusPredicted (SEA)
Prediction Confidence Score
0.263
Applicability Domain
0.298 Low confidence
Statistical Significance
0.0108
Supporting Reference Compounds
104
E-value
83.7658
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.262
Applicability Domain
0.3
Statistical Significance
0.12
Supporting Reference Compounds
472
E-value
934.113
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNaphthol yellow S
Chemspider IDNot Available
ChEBI ID87221
PubChem Compound ID10226
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available