Benzenesulfonic acid, 4-[2-[3-[2-(dimethylphenyl)diazenyl]-2,4-dihydroxyphenyl]diazenyl]-, sodium salt (1:1) (CHEM009916)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:13:20 UTC
Update Date2016-11-09 01:14:06 UTC
Accession NumberCHEM009916
Identification
Common NameBenzenesulfonic acid, 4-[2-[3-[2-(dimethylphenyl)diazenyl]-2,4-dihydroxyphenyl]diazenyl]-, sodium salt (1:1)
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • HPV EPA Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Sodium 2-[2-(2,4-dimethylphenyl)diazen-1-yl]-3-hydroxy-4-[2-(4-sulfophenyl)diazen-1-yl]benzen-1-olic acidGenerator
Sodium 2-[2-(2,4-dimethylphenyl)diazen-1-yl]-3-hydroxy-4-[2-(4-sulphophenyl)diazen-1-yl]benzen-1-olateGenerator
Sodium 2-[2-(2,4-dimethylphenyl)diazen-1-yl]-3-hydroxy-4-[2-(4-sulphophenyl)diazen-1-yl]benzen-1-olic acidGenerator
Chemical FormulaC20H17N4NaO5S
Average Molecular Mass448.430 g/mol
Monoisotopic Mass448.082 g/mol
CAS Registry Number1320-07-6
IUPAC Namesodium 2-[2-(2,4-dimethylphenyl)diazen-1-yl]-3-hydroxy-4-[2-(4-sulfophenyl)diazen-1-yl]benzen-1-olate
Traditional Namesodium 2-[2-(2,4-dimethylphenyl)diazen-1-yl]-3-hydroxy-4-[2-(4-sulfophenyl)diazen-1-yl]benzenolate
SMILES[Na+].CC1=CC(C)=C(C=C1)N=NC1=C([O-])C=CC(N=NC2=CC=C(C=C2)S(O)(=O)=O)=C1O
InChI IdentifierInChI=1S/C20H18N4O5S.Na/c1-12-3-8-16(13(2)11-12)22-24-19-18(25)10-9-17(20(19)26)23-21-14-4-6-15(7-5-14)30(27,28)29;/h3-11,25-26H,1-2H3,(H,27,28,29);/q;+1/p-1
InChI KeyFIKBURFLPVUDAX-UHFFFAOYSA-M
Chemical Taxonomy
Description belongs to the class of organic compounds known as azobenzenes. These are organonitrogen aromatic compounds that contain a central azo group, where each nitrogen atom is conjugated to a benzene ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzobenzenes
Sub ClassNot Available
Direct ParentAzobenzenes
Alternative Parents
Substituents
  • Azobenzene
  • Benzenesulfonate
  • Arylsulfonic acid or derivatives
  • 1-sulfo,2-unsubstituted aromatic compound
  • Benzenesulfonyl group
  • Resorcinol
  • Xylene
  • M-xylene
  • Phenol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Benzenoid
  • 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
  • Organic salt
  • Organic sodium salt
  • Organic oxide
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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 Solubility0.019 g/LALOGPS
logP3.4ALOGPS
logP4.41ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)-4.8ChemAxon
pKa (Strongest Basic)0.27ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area147.1 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity129.91 m³·mol⁻¹ChemAxon
Polarizability43.25 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, Positivesplash10-0ab9-0754900000-aa7262d7bf07996ce4cdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0972100000-0e958dfa018147c8de61Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-4910000000-d0df9a0e504b4809beacSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-006t-0902700000-80e6d380c9119c5802d5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ba-2933400000-bb0b40f3d9192d9f5f53Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-6900000000-7312444c4fe028b9fe9cSpectrum
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 ID136675507
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available