trisodium 2-[(E)-(6-amino-1-hydroxy-3-sulfonato-2-naphthyl)diazenyl]benzene-1,4-disulfonate (CHEM045116)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:50:47 UTC
Update Date2016-11-09 01:23:17 UTC
Accession NumberCHEM045116
Identification
Common Nametrisodium 2-[(E)-(6-amino-1-hydroxy-3-sulfonato-2-naphthyl)diazenyl]benzene-1,4-disulfonate
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
FOOD Red no.2Kegg
Trisodium 3-sulfO-6-sulfonato-1-[(e)-2-(4-sulfonatonaphthalen-1-yl)diazen-1-yl]naphthalen-2-olic acidGenerator
Trisodium 3-sulphO-6-sulphonato-1-[(e)-2-(4-sulphonatonaphthalen-1-yl)diazen-1-yl]naphthalen-2-olateGenerator
Trisodium 3-sulphO-6-sulphonato-1-[(e)-2-(4-sulphonatonaphthalen-1-yl)diazen-1-yl]naphthalen-2-olic acidGenerator
Chemical FormulaC20H11N2Na3O10S3
Average Molecular Mass604.460 g/mol
Monoisotopic Mass603.927 g/mol
CAS Registry Number1363332-65-3
IUPAC Nametrisodium 3,6-disulfo-1-[(E)-2-(4-sulfonaphthalen-1-yl)diazen-1-yl]naphthalen-2-olate
Traditional Nametrisodium 3,6-disulfo-1-[(E)-2-(4-sulfonaphthalen-1-yl)diazen-1-yl]naphthalen-2-olate
SMILES[Na+].[Na+].[Na+].OS(=O)(=O)C1=CC2=CC(=CC=C2C(\N=N\C2=CC=C(C3=CC=CC=C23)S([O-])(=O)=O)=C1[O-])S([O-])(=O)=O
InChI IdentifierInChI=1S/C20H14N2O10S3.3Na/c23-20-18(35(30,31)32)10-11-9-12(33(24,25)26)5-6-13(11)19(20)22-21-16-7-8-17(34(27,28)29)15-4-2-1-3-14(15)16;;;/h1-10,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32);;;/q;3*+1/p-3/b22-21+;;;
InChI KeyWLDHEUZGFKACJH-ZRUFZDNISA-K
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
  • Naphthalene sulfonate
  • 1-naphthalene sulfonic acid or derivatives
  • 2-naphthalene sulfonic acid or derivatives
  • Naphthalene sulfonic acid or derivatives
  • 1-naphthalene sulfonate
  • 2-naphthalene sulfonate
  • 2-naphthol
  • Arylsulfonic acid or derivatives
  • 1-sulfo,2-unsubstituted aromatic compound
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Organosulfonic acid
  • Sulfonyl
  • Azo compound
  • Organic alkali metal salt
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic sodium salt
  • Organic salt
  • 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 Solubility0.028 g/LALOGPS
logP0.88ALOGPS
logP-2ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)-3.4ChemAxon
pKa (Strongest Basic)-1.1ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area216.55 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity135.43 m³·mol⁻¹ChemAxon
Polarizability49.17 ųChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000009000-cad40a73f0dddec8b780Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000009000-cad40a73f0dddec8b780Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0000009000-cad40a73f0dddec8b780Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0000009000-057d6c497b8b0bde3010Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0000009000-057d6c497b8b0bde3010Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-0000009000-057d6c497b8b0bde3010Spectrum
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 IDNot Available
Kegg Compound IDC14760
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available