3-[(1,5-dihydroxy-2-naphthyl)azo]-4-hydroxybenzenesulfonic acid (CHEM045325)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 13:05:43 UTC
Update Date2016-11-09 01:23:19 UTC
Accession NumberCHEM045325
Identification
Common Name3-[(1,5-dihydroxy-2-naphthyl)azo]-4-hydroxybenzenesulfonic acid
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3-[2-(1,5-Dioxo-1,5-dihydronaphthalen-2-yl)hydrazin-1-yl]-4-hydroxybenzene-1-sulfonateGenerator
3-[2-(1,5-Dioxo-1,5-dihydronaphthalen-2-yl)hydrazin-1-yl]-4-hydroxybenzene-1-sulphonateGenerator
3-[2-(1,5-Dioxo-1,5-dihydronaphthalen-2-yl)hydrazin-1-yl]-4-hydroxybenzene-1-sulphonic acidGenerator
Chemical FormulaC16H12N2O6S
Average Molecular Mass360.340 g/mol
Monoisotopic Mass360.042 g/mol
CAS Registry Number25747-07-3
IUPAC Name3-[2-(1,5-dioxo-1,5-dihydronaphthalen-2-yl)hydrazin-1-yl]-4-hydroxybenzene-1-sulfonic acid
Traditional Name3-[2-(1,5-dioxonaphthalen-2-yl)hydrazin-1-yl]-4-hydroxybenzenesulfonic acid
SMILESOC1=C(NNC2=CC=C3C(=O)C=CC=C3C2=O)C=C(C=C1)S(O)(=O)=O
InChI IdentifierInChI=1S/C16H12N2O6S/c19-14-3-1-2-11-10(14)5-6-12(16(11)21)17-18-13-8-9(25(22,23)24)4-7-15(13)20/h1-8,17-18,20H,(H,22,23,24)
InChI KeyBNBSEAFANQAPGO-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzenesulfonic acids and derivatives
Direct ParentBenzenesulfonic acids and derivatives
Alternative Parents
Substituents
  • Benzenesulfonate
  • Arylsulfonic acid or derivatives
  • Benzenesulfonyl group
  • 1-sulfo,2-unsubstituted aromatic compound
  • Phenylhydrazine
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Organic sulfonic acid or derivatives
  • Sulfonyl
  • Organosulfonic acid
  • Organosulfonic acid or derivatives
  • Ketone
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Hydrazine derivative
  • Carbonyl group
  • 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 Solubility0.14 g/LALOGPS
logP1.29ALOGPS
logP0.33ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)-2.3ChemAxon
pKa (Strongest Basic)6.28ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area132.8 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity105.78 m³·mol⁻¹ChemAxon
Polarizability34.22 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dl-0109000000-3c8d471d24db93d92d1cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001j-2924000000-13e02e076b063dcc94deSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ap1-3940000000-9fa5c8ab9f7e5adeb76bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0309000000-71038f180c5f1bf30b50Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a59-3916000000-e5a61495536738ec1373Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0awm-1900000000-cf3280761148ff549192Spectrum
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 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 ID5486422
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available