2-Naphthalenecarboxylic acid, 3-Hydroxy- (CED0179743)

Record Information
Version1.0
Creation Date2016-05-19 04:52:46 UTC
Update Date2026-08-18 14:49:59 UTC
Accession NumberCHEM015508
Identification
Common Name2-Naphthalenecarboxylic acid, 3-Hydroxy-
ClassSmall Molecule
Description
2-Naphthalenecarboxylic acid, 3-Hydroxy- is an organic compound with the chemical formula C11H8O3 and an average molecular weight of 188.18 g/mol. 2-Naphthalenecarboxylic acid, 3-Hydroxy- belongs to the naphthalenecarboxylic acids and derivatives, a subclass of naphthalenes within the organic compounds. It is further categorized under the superclass of benzenoids. This compound has been identified in or released from 15 recorded sources. These include electrical and electronic equipment, specifically antennas, coils, conductors or conductive bodies characterised by the conductive materials, cores yokes or armatures, and electrically stimulated smoking devices, among seven other items. Additionally, it is found in drinking water and water supply systems, as well as in food contact materials related to food, food processing, and cookware. It is also associated with household cleaning and consumer products, specifically bleaching agents. Recorded exposure routes for this substance include inhalation, oral ingestion, and touch.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
3-Hydroxynaphthalene-2-carboxylateGenerator
3-Hydroxy-2-naphthoic acid, potassium saltMeSH
3-Hydroxy-2-naphthoic acidMeSH
BON acidMeSH
3-Hydroxy-2-naphthoic acid, sodium saltMeSH
RegacholylMeSH
3-Hydroxy-2-naphthoic acid, magnesium saltMeSH
3-Hydroxy-2-naphthoateGenerator
Chemical FormulaC11H8O3
Average Molecular Mass188.182 g/mol
Monoisotopic Mass188.047 g/mol
CAS Registry Number92-70-6
IUPAC Name3-hydroxynaphthalene-2-carboxylic acid
Traditional NameBONA
SMILESOC(=O)C1=CC2=CC=CC=C2C=C1O
InChI IdentifierInChI=1S/C11H8O3/c12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14/h1-6,12H,(H,13,14)
InChI KeyALKYHXVLJMQRLQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as naphthalenecarboxylic acids. Naphthalenecarboxylic acids are compounds containing a naphthalene moiety, which bears a carboxylic acid group one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNaphthalenecarboxylic acids and derivatives
Direct ParentNaphthalenecarboxylic acids
Alternative Parents
Substituents
  • 2-naphthalenecarboxylic acid
  • 2-naphthol
  • Salicylic acid or derivatives
  • Hydroxybenzoic acid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Vinylogous acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen 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 Solubility0.21 g/LALOGPS
logP3.3ALOGPS
logP2.97ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)2.69ChemAxon
pKa (Strongest Basic)-6.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity51.75 m³·mol⁻¹ChemAxon
Polarizability18.75 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 Spectrumsplash10-000i-0900000000-d4762a2ae88ddaa34c1dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0076-0900000000-4ad5c3dd6ebebf2bfdf4Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-006x-0900000000-962a1b7175a852617fc3Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000l-0900000000-e4ff7cc8f1f7cbda8f04Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0900000000-a70031ebd0c665bf8ae2Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0900000000-e767e85df7359b11ca7aNot 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
1292.0Log mg/kg[730:2300]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
10InsecticidesAgriculture & land managementNot Available
115Drinking waterDrinking water & water supplyNot Available
494Food contact materialsFood, food processing & cookwareNot Available
506AntennasElectrical & Electronic EquipmentNot Available
508CoilsElectrical & Electronic EquipmentNot Available
511Conductors Or Conductive Bodies Characterised By The Conductive MaterialsElectrical & Electronic EquipmentNot Available
513Cores Yokes Or ArmaturesElectrical & Electronic EquipmentNot Available
518Electrically Stimulated Smoking DevicesElectrical & Electronic EquipmentNot Available
519ElectrodesElectrical & Electronic EquipmentNot Available
521Fixed Capacitors And Their ManufactureElectrical & Electronic EquipmentNot Available
523Gas Filled Discharge Tubes With Solid CathodeElectrical & Electronic EquipmentNot Available
524Hybrid CapacitorsElectrical & Electronic EquipmentNot Available
527MagnetsElectrical & Electronic EquipmentNot Available
530Radio Transmission SystemsElectrical & Electronic EquipmentNot Available
536Superconductive Or Hyperconductive Conductors Cables Or Transmission LinesElectrical & Electronic EquipmentNot Available
555Bleaching AgentsHousehold cleaning & consumer productsNot Available
580Manufacture Preparation Of Tobacco ProductsIndustrial manufacturing & chemical processingNot Available
596AcaricidesAgriculture & land managementNot Available
598Fertiliser DistributorsAgriculture & land managementNot Available
603NematocidesAgriculture & land managementNot Available
606Plant Growth RegulatorsAgriculture & land managementNot Available
610Aftersun ProductsPersonal care & cosmeticsNot Available
611Anti Perspirants Or Body DeoderantsPersonal care & cosmeticsNot Available
615Eye Makeup ProductsPersonal care & cosmeticsNot Available
617Lip Care ProductsPersonal care & cosmeticsNot Available
618Lip Makeup ProductsPersonal care & cosmeticsNot Available
631Anthraquinone DyesTextiles, leather & furnishingsNot Available
632ApparelTextiles, leather & furnishingsNot Available
633Azo DyesTextiles, leather & furnishingsNot Available
638Decorating TextilesTextiles, leather & furnishingsNot Available
642FootwearTextiles, leather & furnishingsNot Available
652RopesTextiles, leather & furnishingsNot Available
657Surface Finishing Of LeatherTextiles, 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
Click to view 3D structureHTH-type transcriptional regulator MgrAP0C1S0Staphylococcus aureusPredicted (SEA)0.311397
Click to view 3D structureCarbonic anhydrase 15Q99N23Mus musculusPredicted (SEA)3.26967
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)23.3548
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)30.5169
Click to view 3D structureTrans-cinnamate 4-monooxygenaseQ04468Helianthus tuberosusPredicted (SEA)0.311397
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)37.1341
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)31.0618
Carbonic anhydrase 14 structureClick to view 3D structureCarbonic anhydrase 14Q9ULX7HumansPredicted (SEA)15.0249
Click to view 3D structureCarbonic anhydrase 5A, mitochondrialP35218HumansPredicted (SEA)14.7135
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)24.1333
Click to view 3D structureTranscription factor SOX-18P43680Mus musculusPredicted (SEA)0.856341
Click to view 3D structureTranscription factor SOX-18P35713HumansPredicted (SEA)0.856341
Nicotinate phosphoribosyltransferase structureClick to view 3D structureNicotinate phosphoribosyltransferaseQ6XQN6HumansPredicted (SEA)0.311397
Click to view 3D structureCarbonic anhydrase 13Q9D6N1Mus musculusPredicted (SEA)9.9647
D-amino-acid oxidase structureClick to view 3D structureD-amino-acid oxidaseP14920HumansPredicted (SEA)1.86838
Carbonic anhydrase 4 structureClick to view 3D structureCarbonic anhydrase 4P22748HumansPredicted (SEA)33.6309
p-hydroxybenzoate hydroxylase structureClick to view 3D structurep-hydroxybenzoate hydroxylaseP00438Pseudomonas fluorescensPredicted (SEA)4.5931
Click to view 3D structureCarbonic anhydrase 5B, mitochondrialQ9Y2D0HumansPredicted (SEA)31.1397
Carbonic anhydrase 3 structureClick to view 3D structureCarbonic anhydrase 3P07451HumansPredicted (SEA)6.53933
Hepatocyte nuclear factor 4-alpha structureClick to view 3D structureHepatocyte nuclear factor 4-alphaP41235HumansPredicted (SEA)0.856341
Induced myeloid leukemia cell differentiation protein Mcl-1 structureClick to view 3D structureInduced myeloid leukemia cell differentiation protein Mcl-1Q07820HumansPredicted (SEA)45.2304
Click to view 3D structureLL-diaminopimelate aminotransferase, chloroplasticQ93ZN9Arabidopsis thalianaPredicted (SEA)1.55698
Dual specificity protein phosphatase 3 structureClick to view 3D structureDual specificity protein phosphatase 3P51452HumansPredicted (SEA)6.92858
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)39.8588
Tyrosine-protein phosphatase non-receptor type 22 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 22Q9Y2R2HumansPredicted (SEA)5.13805
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 ID7104
Kegg Compound IDC16212
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References