Sudan Red 7B (CHEM016127)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-20 16:15:47 UTC
Update Date2016-11-09 01:15:20 UTC
Accession NumberCHEM016127
Identification
Common NameSudan Red 7B
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • IARC Carcinogens Group 3
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Oil violetKegg
C.I. solvent red 19Kegg
N-Ethyl-1-[2-[4-(2-phenyldiazenyl)phenyl]diazenyl]-2-naphthalenamineKegg
Chemical FormulaC24H21N5
Average Molecular Mass379.467 g/mol
Monoisotopic Mass379.180 g/mol
CAS Registry Number6368-72-5
IUPAC NameN-ethyl-1-[(E)-2-{4-[(E)-2-phenyldiazen-1-yl]phenyl}diazen-1-yl]naphthalen-2-amine
Traditional Namesudan red 7B
SMILESCCNC1=C(\N=N\C2=CC=C(C=C2)\N=N\C2=CC=CC=C2)C2=CC=CC=C2C=C1
InChI IdentifierInChI=1S/C24H21N5/c1-2-25-23-17-12-18-8-6-7-11-22(18)24(23)29-28-21-15-13-20(14-16-21)27-26-19-9-4-3-5-10-19/h3-17,25H,2H2,1H3/b27-26+,29-28+
InChI KeyVKWNTWQXVLKCSG-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
  • Naphthalene
  • Secondary aliphatic/aromatic amine
  • Benzenoid
  • Monocyclic benzene moiety
  • Azo compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Secondary amine
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Amine
  • 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 Solubility0.0017 g/LALOGPS
logP6.9ALOGPS
logP7.6ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)16.86ChemAxon
pKa (Strongest Basic)1.53ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area61.47 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity126.09 m³·mol⁻¹ChemAxon
Polarizability43.85 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
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, Positivesplash10-0089-2849000000-8d590fc6394b947963f5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-008d-4954000000-768c8827826873557aa9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-4910000000-ac0a699143393eacdd8bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-6923000000-4dcee5096b7222f691eeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000x-4933000000-11703dca1355fdcbe22eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-7900000000-69b9216879b082a9a7daSpectrum
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 IDC19529
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available