Anazolene sodium (CHEM019099)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 05:49:06 UTC
Update Date2016-11-09 01:15:55 UTC
Accession NumberCHEM019099
Identification
Common NameAnazolene sodium
ClassSmall Molecule
Description
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Acid blue 92MeSH
AB92 dyeMeSH
C.I. acid blue 92MeSH
Trisodium 8-{2-[4-(phenylamino)-5-sulfonaphthalen-1-yl]diazen-1-yl}-3,6-disulfonatonaphthalen-1-olic acidGenerator
Trisodium 8-{2-[4-(phenylamino)-5-sulphonaphthalen-1-yl]diazen-1-yl}-3,6-disulphonatonaphthalen-1-olateGenerator
Trisodium 8-{2-[4-(phenylamino)-5-sulphonaphthalen-1-yl]diazen-1-yl}-3,6-disulphonatonaphthalen-1-olic acidGenerator
Chemical FormulaC26H16N3Na3O10S3
Average Molecular Mass695.570 g/mol
Monoisotopic Mass694.969 g/mol
CAS Registry Number3861-73-2
IUPAC Nametrisodium 8-{2-[4-(phenylamino)-5-sulfonaphthalen-1-yl]diazen-1-yl}-3,6-disulfonatonaphthalen-1-olate
Traditional Nametrisodium 8-{2-[4-(phenylamino)-5-sulfonaphthalen-1-yl]diazen-1-yl}-3,6-disulfonatonaphthalen-1-olate
SMILES[Na+].[Na+].[Na+].OS(=O)(=O)C1=CC=CC2=C(C=CC(NC3=CC=CC=C3)=C12)N=NC1=C2C([O-])=CC(=CC2=CC(=C1)S([O-])(=O)=O)S([O-])(=O)=O
InChI IdentifierInChI=1S/C26H19N3O10S3.3Na/c30-23-14-18(41(34,35)36)12-15-11-17(40(31,32)33)13-22(25(15)23)29-28-20-9-10-21(27-16-5-2-1-3-6-16)26-19(20)7-4-8-24(26)42(37,38)39;;;/h1-14,27,30H,(H,31,32,33)(H,34,35,36)(H,37,38,39);;;/q;3*+1/p-3
InChI KeyADGGJQPKBDIZMT-UHFFFAOYSA-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
  • Arylsulfonic acid or derivatives
  • 1-sulfo,2-unsubstituted aromatic compound
  • Aniline or substituted anilines
  • Phenoxide
  • Monocyclic benzene moiety
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Sulfonyl
  • Organosulfonic acid
  • Azo compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic alkali metal salt
  • Secondary amine
  • Organic salt
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic sodium salt
  • 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 Solubility0.0059 g/LALOGPS
logP1.68ALOGPS
logP-0.6ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)-3.2ChemAxon
pKa (Strongest Basic)0.27ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area228.58 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity163.92 m³·mol⁻¹ChemAxon
Polarizability60.01 ųChemAxon
Number of Rings5ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000009000-2aa8e719cced0dd8c8d8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000009000-2aa8e719cced0dd8c8d8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0000009000-2aa8e719cced0dd8c8d8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0000009000-379c87eb929be0da3019Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0000009000-379c87eb929be0da3019Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-0000009000-379c87eb929be0da3019Spectrum
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 ID19731
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available