Phenol, 4-[2-[4-[2-[4-(2-hydroxyethoxy)phenyl]diazenyl]-2-methoxy-5-methylphenyl]diazenyl]- (CHEM009016)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:56:44 UTC
Update Date2016-11-09 01:13:54 UTC
Accession NumberCHEM009016
Identification
Common NamePhenol, 4-[2-[4-[2-[4-(2-hydroxyethoxy)phenyl]diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC22H22N4O4
Average Molecular Mass406.442 g/mol
Monoisotopic Mass406.164 g/mol
CAS Registry Number10196-13-1
IUPAC Name4-[2-(4-{2-[4-(2-hydroxyethoxy)phenyl]diazen-1-yl}-2-methoxy-5-methylphenyl)hydrazin-1-ylidene]cyclohexa-2,5-dien-1-one
Traditional Name4-[2-(4-{2-[4-(2-hydroxyethoxy)phenyl]diazen-1-yl}-2-methoxy-5-methylphenyl)hydrazin-1-ylidene]cyclohexa-2,5-dien-1-one
SMILESCOC1=C(NN=C2C=CC(=O)C=C2)C=C(C)C(=C1)N=NC1=CC=C(OCCO)C=C1
InChI IdentifierInChI=1S/C22H22N4O4/c1-15-13-21(26-24-16-3-7-18(28)8-4-16)22(29-2)14-20(15)25-23-17-5-9-19(10-6-17)30-12-11-27/h3-10,13-14,26-27H,11-12H2,1-2H3
InChI KeyWGGAMPOJGIZCKA-UHFFFAOYSA-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
  • Methoxyaniline
  • Phenoxy compound
  • Methoxybenzene
  • Phenylhydrazine
  • Phenol ether
  • Anisole
  • Toluene
  • Alkyl aryl ether
  • Benzenoid
  • Monocyclic benzene moiety
  • Cyclic ketone
  • Ketone
  • Azo compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Hydrazone
  • Ether
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • 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 Solubility0.012 g/LALOGPS
logP3.61ALOGPS
logP5.05ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)14.99ChemAxon
pKa (Strongest Basic)4.47ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area104.87 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity121.35 m³·mol⁻¹ChemAxon
Polarizability44.48 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-1647900000-e1e287294086b6df2f78Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-054k-9567200000-9e76360770e7802adac1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6s-9434000000-803a7830ec27b4b81ba2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-2793500000-3cff4518302f5ed35a6bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0r01-0449100000-af9cc727f751c338936bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ab9-1930000000-b4ade81d5d700183083aSpectrum
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 ID5483564
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available