6-Amino-4-hydroxynaphthalene-2-sulfonic acid (CED0065244)

Record Information
Version1.0
Creation Date2016-05-22 04:02:15 UTC
Update Date2026-08-18 07:09:41 UTC
Accession NumberCHEM017223
Identification
Common Name6-Amino-4-hydroxynaphthalene-2-sulfonic acid
ClassSmall Molecule
Description
6-Amino-4-hydroxynaphthalene-2-sulfonic acid is an organic compound with the chemical formula C10H9NO4S and an average molecular weight of 239.25 g/mol. 6-Amino-4-hydroxynaphthalene-2-sulfonic acid belongs to the naphthalene sulfonic acids and derivatives, a subclass of naphthalenes within the organic compounds. This substance is found in or released from 29 recorded sources across multiple sectors. Within the category of electrical and electronic equipment, it is associated with electrodes, fixed capacitors and their manufacture, hybrid capacitors, antennas, and conductors or conductive bodies characterised by the conductive materials. It is detected in drinking water and water supply sources, including tap water, bottled water, desalinated water, and drinking water. Its presence is noted in aquatic systems and sediments, specifically in seawater, freshwater, surface water, and groundwater. In the realm of wastewater, sanitation, and biosolids, it appears in unspecified wastewater, mine wastewater, industrial wastewater, and wastewater treatment effluent. Additionally, it is linked to appliances, HVAC, and refrigerants, such as water heaters and water coolers, as well as marine, shipping, and aquaculture sources including bilge water and ballast water, among five more sectors. Recorded routes of exposure for this compound include touch, oral, and inhalation.
Contaminant Type
  • PMT
Chemical Structure
Synonyms
ValueSource
6-Amino-4-hydroxynaphthalene-2-sulfonateGenerator
6-Amino-4-hydroxynaphthalene-2-sulphonateGenerator
6-Amino-4-hydroxynaphthalene-2-sulphonic acidGenerator
Chemical FormulaC10H9NO4S
Average Molecular Mass239.250 g/mol
Monoisotopic Mass239.025 g/mol
CAS Registry Number90-51-7
IUPAC Name6-amino-4-hydroxynaphthalene-2-sulfonic acid
Traditional Name6-amino-4-hydroxynaphthalene-2-sulfonic acid
SMILESNC1=CC2=C(O)C=C(C=C2C=C1)S(O)(=O)=O
InChI IdentifierInChI=1S/C10H9NO4S/c11-7-2-1-6-3-8(16(13,14)15)5-10(12)9(6)4-7/h1-5,12H,11H2,(H,13,14,15)
InChI KeyHBZVNWNSRNTWPS-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-naphthol
  • Arylsulfonic acid or derivatives
  • 1-sulfo,2-unsubstituted aromatic compound
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Organosulfonic acid
  • Sulfonyl
  • Amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Primary amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
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 Solubility1.96 g/LALOGPS
logP-0.71ALOGPS
logP0.79ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)-2.1ChemAxon
pKa (Strongest Basic)3.58ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area100.62 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity59.81 m³·mol⁻¹ChemAxon
Polarizability22.6 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 Spectrumsplash10-0006-0090000000-c50fbecaa19d4b733af1Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052f-0890000000-341c89fbfec4394268ceNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-1900000000-0c5095773d22172d715dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-0090000000-7fa65921f07d239aef44Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-2190000000-c32de0f8dbae54cc8379Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-9300000000-369d77f82a913d336360Not AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
6046.0Log mg/kg[3400:11000]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
3Irrigation waterAgriculture & land managementNot Available
27Water CoolersAppliances, HVAC & refrigerantsNot Available
43Water heatersAppliances, HVAC & refrigerantsNot Available
50GroundwaterAquatic systems & sedimentsNot Available
51Surface waterAquatic systems & sedimentsNot Available
52SeawaterAquatic systems & sedimentsNot Available
53FreshwaterAquatic systems & sedimentsNot Available
70Stormwater runoffAutomotive & urban infrastructureNot Available
88Waterproofing spraysBuilding & ConstructionNot Available
115Drinking waterDrinking water & water supplyNot Available
116Tap waterDrinking water & water supplyNot Available
117Bottled waterDrinking water & water supplyNot Available
118Desalinated waterDrinking water & water supplyNot Available
181Ballast waterMarine, shipping & aquacultureNot Available
182Bilge waterMarine, shipping & aquacultureNot Available
468Industrial wastewaterWastewater, sanitation & biosolidsNot Available
470Wastewater treatment effluentWastewater, sanitation & biosolidsNot Available
475Mine wastewaterWastewater, sanitation & biosolidsNot Available
477Wastewater, unspecifiedWastewater, sanitation & biosolidsNot Available
506AntennasElectrical & Electronic EquipmentNot Available
511Conductors Or Conductive Bodies Characterised By The Conductive MaterialsElectrical & Electronic EquipmentNot Available
519ElectrodesElectrical & Electronic EquipmentNot Available
521Fixed Capacitors And Their ManufactureElectrical & Electronic EquipmentNot Available
524Hybrid CapacitorsElectrical & Electronic EquipmentNot Available
538Thin Magnetic FilmsElectrical & Electronic EquipmentNot Available
545Food PreservationFood, food processing & cookwareNot Available
553Treatment Of HopsFood, food processing & cookwareNot Available
561Perfumes Within Detergents And SoapsHousehold cleaning & consumer productsNot Available
563Soap DetergentsHousehold cleaning & consumer productsNot Available
579Manufacture Of Iron Or SteelIndustrial manufacturing & chemical processingNot Available
581Paper Making MachinesIndustrial manufacturing & chemical processingNot Available
601Lawn MowersAgriculture & land managementNot Available
609AftershavePersonal care & cosmeticsNot Available
610Aftersun ProductsPersonal care & cosmeticsNot Available
611Anti Perspirants Or Body DeoderantsPersonal care & cosmeticsNot Available
615Eye Makeup ProductsPersonal care & cosmeticsNot Available
618Lip Makeup ProductsPersonal care & cosmeticsNot Available
631Anthraquinone DyesTextiles, leather & furnishingsNot Available
633Azo DyesTextiles, leather & furnishingsNot Available
642FootwearTextiles, leather & furnishingsNot Available
648Nitro DyesTextiles, leather & furnishingsNot Available
652RopesTextiles, leather & furnishingsNot Available
659Transfer PrintingTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Sentrin-specific protease 7 structureClick to view 3D structureSentrin-specific protease 7Q9BQF6HumansPredicted (SEA)40.4816
Sentrin-specific protease 2 structureClick to view 3D structureSentrin-specific protease 2Q9HC62HumansPredicted (SEA)0.934191
Small ubiquitin-related modifier 1 structureClick to view 3D structureSmall ubiquitin-related modifier 1P63165HumansPredicted (SEA)12.378
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)194.701
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)253.321
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)179.52
Click to view 3D structureDelta carbonic anhydraseQ5U9J1Conticribra weissflogiiPredicted (SEA)26.3909
Click to view 3D structureAGAP002992-PAQ5TU56Anopheles gambiaePredicted (SEA)23.4326
Click to view 3D structureCarbonic anhydrase 4Q95323Bos taurusPredicted (SEA)65.7826
Carbonic anhydrase 14 structureClick to view 3D structureCarbonic anhydrase 14Q9ULX7HumansPredicted (SEA)112.103
Carbonic anhydrase 4 structureClick to view 3D structureCarbonic anhydrase 4P22748HumansPredicted (SEA)99.4135
Tyrosine-protein phosphatase non-receptor type 11 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 11Q06124HumansPredicted (SEA)36.5113
Click to view 3D structureCarbonic anhydraseP40881Methanosarcina thermophilaPredicted (SEA)18.2946
Click to view 3D structureSentrin-specific protease 3Q9H4L4HumansPredicted (SEA)0.622794
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)304.624
Click to view 3D structureBeta-carbonic anhydrase 1P9WPJ7Mycobacterium tuberculosisPredicted (SEA)59.7104
Click to view 3D structurePROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)P96878Mycobacterium tuberculosisPredicted (SEA)58.3091
Carbonic anhydrase 6 structureClick to view 3D structureCarbonic anhydrase 6P23280HumansPredicted (SEA)114.049
Click to view 3D structureCarbonic anhydrase 15Q99N23Mus musculusPredicted (SEA)75.8251
Click to view 3D structureCarbonic anhydrase 13Q9D6N1Mus musculusPredicted (SEA)63.0579
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)212.918
Click to view 3D structureCarbonate dehydrataseB2V8E3Sulfurihydrogenibium sp. (strain YO3AOP1)Predicted (SEA)42.5835
Click to view 3D structureCarbonic anhydraseO24855Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)Predicted (SEA)43.7513
Click to view 3D structureCarbonic anhydraseQ6FTL6Candida glabrata CBS 138Predicted (SEA)70.5314
Click to view 3D structureAlpha carbonic anhydraseB5SU02Stylophora pistillataPredicted (SEA)41.3379
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 LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID7022
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References