Main component 6 (isomer): asym. 1:2 Cr(III)-complex of: A: 3-hydroxy-4-(2-hydroxy-naphthalene-1-ylazo)naphthalene-1-sulfonic acid, Na-salt and B: 1-[2-hydroxy-5-(4-methoxy-phenylazo)phenylazo]naphthalene-2-ol; Main component 8 (isomer): asym. 1:2 Cr-comp (CHEM044931)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:41:42 UTC
Update Date2016-11-09 01:23:15 UTC
Accession NumberCHEM044931
Identification
Common NameMain component 6 (isomer): asym. 1:2 Cr(III)-complex of: A: 3-hydroxy-4-(2-hydroxy-naphthalene-1-ylazo)naphthalene-1-sulfonic acid, Na-salt and B: 1-[2-hydroxy-5-(4-methoxy-phenylazo)phenylazo]naphthalene-2-ol; Main component 8 (isomer): asym. 1:2 Cr-comp
ClassSmall Molecule
Description
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
3-Hydroxy-4-((2-hydroxy-1-naphthalenyl)azo)-1-naphthalenesulfonic acidMeSH
Calcon, zinc saltMeSH
Pontachrome blue black reagentMeSH
Eriochrome blue black RMeSH
CalconMeSH
Chemical FormulaC20H14N2O5S
Average Molecular Mass394.400 g/mol
Monoisotopic Mass394.062 g/mol
CAS Registry Number2538-79-6
IUPAC Name3-hydroxy-4-[2-(2-hydroxynaphthalen-1-yl)diazen-1-yl]naphthalene-1-sulfonic acid
Traditional Name3-hydroxy-4-[2-(2-hydroxynaphthalen-1-yl)diazen-1-yl]naphthalene-1-sulfonic acid
SMILESOC1=C(N=NC2=C(O)C=C(C3=CC=CC=C23)S(O)(=O)=O)C2=CC=CC=C2C=C1
InChI IdentifierInChI=1S/C20H14N2O5S/c23-16-10-9-12-5-1-2-6-13(12)19(16)21-22-20-15-8-4-3-7-14(15)18(11-17(20)24)28(25,26)27/h1-11,23-24H,(H,25,26,27)
InChI KeyZMLWOOMWRCRLCH-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 1,1'-azonaphthalenes. These are organonitrogen aromatic compounds that contain a central azo group, where each nitrogen atom is conjugated to the 1-position of a naphthalene ring system. Naphthalene is a compound made up of two fused benzene rings.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub Class1,1'-azonaphthalenes
Direct Parent1,1'-azonaphthalenes
Alternative Parents
Substituents
  • 1,1'-azonaphthalene
  • 1-naphthalene sulfonate
  • Naphthalene sulfonic acid or derivatives
  • 1-naphthalene sulfonic acid or derivatives
  • Naphthalene sulfonate
  • 2-naphthol
  • Arylsulfonic acid or derivatives
  • 1-sulfo,2-unsubstituted aromatic compound
  • 1-hydroxy-2-unsubstituted benzenoid
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Organosulfonic acid
  • Sulfonyl
  • Azo compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen 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
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 Solubility0.034 g/LALOGPS
logP2.19ALOGPS
logP2.94ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)-2.4ChemAxon
pKa (Strongest Basic)-1.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area119.55 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity107.86 m³·mol⁻¹ChemAxon
Polarizability39.54 ųChemAxon
Number of Rings4ChemAxon
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, Positivesplash10-0002-0119000000-ead52e1ee5f31c4b4251Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0gx0-0932000000-4de786e68bb058312862Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kcr-1920000000-ab8b9b2518f9ae209362Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4l-1918000000-3e5e2f053a2529be2e98Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0bu3-3639000000-bcfa3179c8f088ef093aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ab9-1910000000-6940fc327e692b1df4e1Spectrum
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 ID17341
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available