Ethoxylated substituted naphthol (CHEM008818)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:53:05 UTC
Update Date2016-11-09 01:13:52 UTC
Accession NumberCHEM008818
Identification
Common NameEthoxylated substituted naphthol
ClassSmall Molecule
DescriptionA naphthol carrying a hydroxy group at position 2.
Contaminant Sources
  • HMDB Contaminants - Urine
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-HydroxynaphthaleneChEBI
2-NaftolChEBI
2-NaftoloChEBI
2-NaphthalenolChEBI
2-NaphtolChEBI
Antioxygene BNChEBI
Azogen developer aChEBI
beta-HydroxynaphthaleneChEBI
beta-NaftolChEBI
beta-NaftoloChEBI
beta-NaphtholChEBI
beta-Naphthyl alcoholChEBI
beta-Naphthyl hydroxideChEBI
beta-NaphtolChEBI
C.I. azoic coupling component 1ChEBI
C.I. developer 5ChEBI
Developer aChEBI
Developer amsChEBI
Developer BNChEBI
IsonaphtholChEBI
b-HydroxynaphthaleneGenerator
Β-hydroxynaphthaleneGenerator
b-NaftolGenerator
Β-naftolGenerator
b-NaftoloGenerator
Β-naftoloGenerator
b-NaphtholGenerator
Β-naphtholGenerator
b-Naphthyl alcoholGenerator
Β-naphthyl alcoholGenerator
b-Naphthyl hydroxideGenerator
Β-naphthyl hydroxideGenerator
b-NaphtolGenerator
Β-naphtolGenerator
beta-MonoxynaphthaleneHMDB
beta-NaptholHMDB
Beta.-hydroxynaphthaleneHMDB
BetanaphtholHMDB
HydronaphtholHMDB
Naphthol bHMDB
TrimetinHMDB
2-Naphthol, 8-(14)C-labeledMeSH, HMDB
2-Naphthol, magnesium saltMeSH, HMDB
2-Naphthol, potassium saltMeSH, HMDB
2-Naphthol, titanium(4+) saltMeSH, HMDB
2-Naphthol, 7-(14)C-labeledMeSH, HMDB
2-Naphthol, (1+)MeSH, HMDB
2-Naphthol, 1,4,5,8-(14)C4-labeledMeSH, HMDB
2-Naphthol, sodium saltMeSH, HMDB
2-Naphthol, bismuth saltMeSH, HMDB
Chemical FormulaC10H8O
Average Molecular Mass144.170 g/mol
Monoisotopic Mass144.058 g/mol
CAS Registry Number138104
IUPAC Namenaphthalen-2-ol
Traditional Nameβ naphthol
SMILESOC1=CC2=CC=CC=C2C=C1
InChI IdentifierInChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H
InChI KeyJWAZRIHNYRIHIV-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNaphthols and derivatives
Direct ParentNaphthols and derivatives
Alternative Parents
Substituents
  • 2-naphthol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Organic oxygen compound
  • 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
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.72 g/LALOGPS
logP2.93ALOGPS
logP2.66ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)9.78ChemAxon
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity44.49 m³·mol⁻¹ChemAxon
Polarizability15.56 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-2900000000-59876f73d937e3fff0c1Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-2900000000-59876f73d937e3fff0c1Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-0900000000-2b4afdf032e4268cf0dbSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0fk9-8950000000-be69afc3a0e419124c04Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 2V, positivesplash10-0002-0900000000-150b753c58953122f7a0Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 3V, positivesplash10-0002-0900000000-3ed11eab13f522e296d0Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 4V, positivesplash10-0002-0900000000-76ad2ee08369a5c72727Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 5V, positivesplash10-014j-0900000000-668149fa5169e936b8ccSpectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 6V, positivesplash10-014i-0900000000-818a664d833b009956caSpectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 7V, positivesplash10-014i-1900000000-cfdbc5ded35ac6d127e8Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 8V, positivesplash10-016u-3900000000-7581b81c891ce2121e30Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 10V, positivesplash10-016u-6900000000-ecc855690e59bfdd5598Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 12V, positivesplash10-016u-9800000000-68d9b962e8fe93336126Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 14V, positivesplash10-016r-9400000000-9eeb688197da71b8a3bcSpectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 10V, positivesplash10-014i-0900000000-820d3a81dfc9463584ebSpectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 10V, positivesplash10-000i-9000000000-41143d019e9e3192e3a9Spectrum
LC-MS/MSLC-MS/MS Spectrum - 90V, Negativesplash10-014i-0900000000-8a33e2a4035f1d5db4c6Spectrum
LC-MS/MSLC-MS/MS Spectrum - 75V, Negativesplash10-00kf-0900000000-b57369b32440fe60da1dSpectrum
LC-MS/MSLC-MS/MS Spectrum - 45V, Negativesplash10-0006-0900000000-95369892ad06085feeaaSpectrum
LC-MS/MSLC-MS/MS Spectrum - 60V, Negativesplash10-0006-0900000000-4359d09beb852a6b4d8dSpectrum
LC-MS/MSLC-MS/MS Spectrum - 75V, Positivesplash10-014j-1900000000-3f45d855eafad75b3a67Spectrum
LC-MS/MSLC-MS/MS Spectrum - 90V, Positivesplash10-014j-2900000000-949ec470c0e3ac2ca5b2Spectrum
LC-MS/MSLC-MS/MS Spectrum - 15V, Negativesplash10-0006-0900000000-ec57dc12ddf60a2741f0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-7b3aeb4e0f86148dab68Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0900000000-a5c6a08b3ea484ba1d0dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014j-2900000000-ecd1849d7a9f7a9bcac8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-e1a1f37ba96a4bf71d70Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0900000000-e1a1f37ba96a4bf71d70Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-0900000000-019880a3b2ccbcc83a87Spectrum
MSMass Spectrum (Electron Ionization)splash10-00kf-3900000000-9ba2c98085c1cfb979aeSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0012322
FooDB IDFDB000877
Phenol Explorer IDNot Available
KNApSAcK IDC00052877
BiGG IDNot Available
BioCyc IDCPD-8131
METLIN IDNot Available
PDB ID03V
Wikipedia Link2-Naphthol
Chemspider ID8341
ChEBI ID10432
PubChem Compound ID8663
Kegg Compound IDC11713
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=13386410
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=14751800
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=18515997
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=18856458
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=20260560
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=22069470
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=22740618
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=23344974
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=29987264
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=30572877
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=30828382
12. https://www.ncbi.nlm.nih.gov/pubmed/?term=32206945
13. https://www.ncbi.nlm.nih.gov/pubmed/?term=33862438
14. https://www.ncbi.nlm.nih.gov/pubmed/?term=34033865
15. COLOMB D, TISSOT A: [2nd Case of dermatitis from betanaphthol with reticular reactions]. Lyon Med. 1956 Nov 4;88(45):423-4.
16. PATTERSON SJ, LERRIGO AF: Betanaphthol in gelatin capsules; its use as a preservative, with a method for its determination. Q J Pharm Pharmacol. 1947 Apr-Jun;20(2):83-6.
17. VORONEOV II: [Effect of temperature in the sulphonating of betanaphtol for production of 2,6,8-naphtaldisulphonic acid]. Zhurnal Prikl Him. 1947 May;20(5):464-6.