3-(2-acetamido-4-(4-(2-hydroxybutoxy)phenylazo)phenylazo)benzenesulfonic acid (CHEM044845)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:37:19 UTC
Update Date2016-11-09 01:23:13 UTC
Accession NumberCHEM044845
Identification
Common Name3-(2-acetamido-4-(4-(2-hydroxybutoxy)phenylazo)phenylazo)benzenesulfonic acid
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
N-{5-[(e)-2-[4-(2-hydroxybutoxy)phenyl]diazen-1-yl]-2-[(e)-2-(3-sulfophenyl)diazen-1-yl]phenyl}ethanimidateGenerator
N-{5-[(e)-2-[4-(2-hydroxybutoxy)phenyl]diazen-1-yl]-2-[(e)-2-(3-sulphophenyl)diazen-1-yl]phenyl}ethanimidateGenerator
N-{5-[(e)-2-[4-(2-hydroxybutoxy)phenyl]diazen-1-yl]-2-[(e)-2-(3-sulphophenyl)diazen-1-yl]phenyl}ethanimidic acidGenerator
Chemical FormulaC24H25N5O6S
Average Molecular Mass511.550 g/mol
Monoisotopic Mass511.153 g/mol
CAS Registry NumberNot Available
IUPAC NameN-{5-[(E)-2-[4-(2-hydroxybutoxy)phenyl]diazen-1-yl]-2-[(E)-2-(3-sulfophenyl)diazen-1-yl]phenyl}ethanimidic acid
Traditional NameN-{5-[(E)-2-[4-(2-hydroxybutoxy)phenyl]diazen-1-yl]-2-[(E)-2-(3-sulfophenyl)diazen-1-yl]phenyl}ethanimidic acid
SMILESCCC(O)COC1=CC=C(C=C1)\N=N\C1=CC(N=C(C)O)=C(C=C1)\N=N\C1=CC(=CC=C1)S(O)(=O)=O
InChI IdentifierInChI=1S/C24H25N5O6S/c1-3-20(31)15-35-21-10-7-17(8-11-21)26-27-19-9-12-23(24(14-19)25-16(2)30)29-28-18-5-4-6-22(13-18)36(32,33)34/h4-14,20,31H,3,15H2,1-2H3,(H,25,30)(H,32,33,34)/b27-26+,29-28+
InChI KeyNBFGZTULMMFGLF-ZDXBJJIESA-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
  • Arylsulfonic acid or derivatives
  • Phenoxy compound
  • Phenol ether
  • Alkyl aryl ether
  • Benzenoid
  • Monocyclic benzene moiety
  • Sulfonyl
  • Organosulfonic acid
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Secondary alcohol
  • Azo compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Ether
  • Carboximidic acid derivative
  • Carboximidic acid
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Alcohol
  • 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 Solubility0.021 g/LALOGPS
logP2.97ALOGPS
logP4.81ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)-3.4ChemAxon
pKa (Strongest Basic)0.35ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area165.86 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity142.63 m³·mol⁻¹ChemAxon
Polarizability54.06 ųChemAxon
Number of Rings3ChemAxon
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, Positivesplash10-02tc-0605930000-761e0b261981f8db7d84Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0l70-3302900000-e67cb629759416d6a591Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0bt9-4944000000-178fefefe17738b0172fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0239-0904320000-5048d63f1737d9e2c464Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-2411900000-037995108735bc7c90b5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0avi-1940000000-b3610f1d0e6d305ac783Spectrum
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