1,2-naphthoquinone-4-sulfonate (CHEM042976)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 10:28:33 UTC
Update Date2016-11-09 01:22:50 UTC
Accession NumberCHEM042976
Identification
Common Name1,2-naphthoquinone-4-sulfonate
ClassSmall Molecule
DescriptionAn arenesulfonic acid that is 1,2-naphthoquinone substituted at position 4 with a sulfonic acid group. Used principally as a reagent in colorimetric determinations.
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,2-Naphthoquinone-4-sulphonic acidChEBI
3,4-Dihydro-3,4-dioxo-1-naphthalenesulfonic acidChEBI
3,4-Dihydro-3,4-dioxonaphthalene-1-sulphonic acidChEBI
beta-Naphthoquinone-4-sulfonic acidChEBI
1,2-Naphthoquinone-4-sulfonateGenerator
1,2-Naphthoquinone-4-sulfonic acidGenerator
1,2-Naphthoquinone-4-sulphonateGenerator
3,4-Dihydro-3,4-dioxo-1-naphthalenesulfonateGenerator
3,4-Dihydro-3,4-dioxo-1-naphthalenesulphonateGenerator
3,4-Dihydro-3,4-dioxo-1-naphthalenesulphonic acidGenerator
3,4-Dihydro-3,4-dioxonaphthalene-1-sulfonateGenerator
3,4-Dihydro-3,4-dioxonaphthalene-1-sulfonic acidGenerator
3,4-Dihydro-3,4-dioxonaphthalene-1-sulphonateGenerator
b-Naphthoquinone-4-sulfonateGenerator
b-Naphthoquinone-4-sulfonic acidGenerator
b-Naphthoquinone-4-sulphonateGenerator
b-Naphthoquinone-4-sulphonic acidGenerator
beta-Naphthoquinone-4-sulfonateGenerator
beta-Naphthoquinone-4-sulphonateGenerator
beta-Naphthoquinone-4-sulphonic acidGenerator
Β-naphthoquinone-4-sulfonateGenerator
Β-naphthoquinone-4-sulfonic acidGenerator
Β-naphthoquinone-4-sulphonateGenerator
Β-naphthoquinone-4-sulphonic acidGenerator
1,2-Naphthoquinone-4-sulfonate, sodium saltHMDB
3,4-Dioxo-3,4-dihydronaphthalene-1-sulfonateHMDB
3,4-Dioxo-3,4-dihydronaphthalene-1-sulphonateHMDB
3,4-Dioxo-3,4-dihydronaphthalene-1-sulphonic acidHMDB
Chemical FormulaC10H6O5S
Average Molecular Mass238.210 g/mol
Monoisotopic Mass237.994 g/mol
CAS Registry Number521-24-4
IUPAC Name3,4-dioxo-3,4-dihydronaphthalene-1-sulfonic acid
Traditional Name3,4-dioxonaphthalene-1-sulfonic acid
SMILESOS(=O)(=O)C1=CC(=O)C(=O)C2=CC=CC=C12
InChI IdentifierInChI=1S/C10H6O5S/c11-8-5-9(16(13,14)15)6-3-1-2-4-7(6)10(8)12/h1-5H,(H,13,14,15)
InChI KeyPZTGRDMCBZUJDL-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone).
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNaphthoquinones
Direct ParentNaphthoquinones
Alternative Parents
Substituents
  • Naphthoquinone
  • Quinone
  • Aryl ketone
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Organosulfonic acid
  • Sulfonyl
  • Ketone
  • Cyclic ketone
  • Carbonyl group
  • Organic oxide
  • Organosulfur compound
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • 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
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 Solubility0.4 g/LALOGPS
logP-0.55ALOGPS
logP0.94ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)-1.5ChemAxon
pKa (Strongest Basic)-8.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area88.51 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity56.7 m³·mol⁻¹ChemAxon
Polarizability20.87 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a5i-1970000000-75eab174415bb2a580c9Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0190000000-e391cb95b26f76cb3c8dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0bti-0690000000-7a5d04953ddc27594967Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ufr-9500000000-43d2402d88088d2e4b6cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0190000000-a265fcad3807d6256747Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052r-0590000000-a1ab3e143f0f8b242856Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a70-5930000000-1279df99109725488171Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0090000000-9ce043798fac779f886bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052r-0590000000-a6c34d7deaba488301d4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-056r-8900000000-8fe081bc8f73fc90ad37Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-a3fd977ed5a7f5bc71c6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0090000000-852943c0d4b30759de6dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-1900000000-61fc3eeaf4cdcaaa0830Spectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H 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 IDHMDB0245592
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 ID10191
ChEBI ID137378
PubChem Compound ID10637
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=14322087
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=14583285
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=28166217
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=5399808
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=7381718
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=7515295
7. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26.