4-[4-(4-hydroxyphenylazo)phenylamino]-3-nitrobenzenesulfonate (CHEM044919)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:41:10 UTC
Update Date2016-11-09 01:23:14 UTC
Accession NumberCHEM044919
Identification
Common Name4-[4-(4-hydroxyphenylazo)phenylamino]-3-nitrobenzenesulfonate
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
4-({4-[(e)-2-(4-hydroxyphenyl)diazen-1-yl]phenyl}amino)-3-nitrobenzene-1-sulfonateGenerator
4-({4-[(e)-2-(4-hydroxyphenyl)diazen-1-yl]phenyl}amino)-3-nitrobenzene-1-sulphonateGenerator
4-({4-[(e)-2-(4-hydroxyphenyl)diazen-1-yl]phenyl}amino)-3-nitrobenzene-1-sulphonic acidGenerator
Chemical FormulaC18H14N4O6S
Average Molecular Mass414.390 g/mol
Monoisotopic Mass414.063 g/mol
CAS Registry NumberNot Available
IUPAC Name4-({4-[(E)-2-(4-hydroxyphenyl)diazen-1-yl]phenyl}amino)-3-nitrobenzene-1-sulfonic acid
Traditional Name4-({4-[(E)-2-(4-hydroxyphenyl)diazen-1-yl]phenyl}amino)-3-nitrobenzenesulfonic acid
SMILESOC1=CC=C(C=C1)\N=N\C1=CC=C(NC2=C(C=C(C=C2)S(O)(=O)=O)N(=O)=O)C=C1
InChI IdentifierInChI=1S/C18H14N4O6S/c23-15-7-5-14(6-8-15)21-20-13-3-1-12(2-4-13)19-17-10-9-16(29(26,27)28)11-18(17)22(24)25/h1-11,19,23H,(H,26,27,28)/b21-20+
InChI KeyNJZJAPNMEQCNHY-QZQOTICOSA-N
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
  • Benzenesulfonyl group
  • 1-sulfo,2-unsubstituted aromatic compound
  • Nitrobenzene
  • Arylsulfonic acid or derivatives
  • Nitroaromatic compound
  • Aniline or substituted anilines
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Sulfonyl
  • Organosulfonic acid
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Organic nitro compound
  • C-nitro compound
  • Azo compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Secondary amine
  • Organic oxoazanium
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • 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 Solubility0.024 g/LALOGPS
logP2.76ALOGPS
logP4.09ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)-2.8ChemAxon
pKa (Strongest Basic)1.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area157.17 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity108.79 m³·mol⁻¹ChemAxon
Polarizability40.12 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0106900000-dbdca5bddb871a72fec3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-015a-0419100000-b3a83e6429197732e77aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pea-7975000000-d75435d91d056391b3c7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-1201900000-e115ad0d1d8ef97c501bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-06si-5505900000-79c597f0fcbf21b01594Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a59-8900000000-68f5f570e8e6390d2afdSpectrum
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 IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available