Oxirane, 2,2',2''-[methylidynetris(phenyleneoxymethylene)]tris- (CHEM013566)

Record Information
Version1.0
Creation Date2016-05-19 04:14:49 UTC
Update Date2026-08-22 08:17:16 UTC
Accession NumberCHEM013566
Identification
Common NameOxirane, 2,2',2''-[methylidynetris(phenyleneoxymethylene)]tris-
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • HPV EPA Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC28H28O6
Average Molecular Mass460.526 g/mol
Monoisotopic Mass460.189 g/mol
CAS Registry Number66072-38-6
IUPAC Name2-({4-[bis({4-[(oxiran-2-yl)methoxy]phenyl})methyl]phenoxy}methyl)oxirane
Traditional Name2-(4-{bis[4-(oxiran-2-ylmethoxy)phenyl]methyl}phenoxymethyl)oxirane
SMILESC(OC1=CC=C(C=C1)C(C1=CC=C(OCC2CO2)C=C1)C1=CC=C(OCC2CO2)C=C1)C1CO1
InChI IdentifierInChI=1S/C28H28O6/c1-7-22(29-13-25-16-32-25)8-2-19(1)28(20-3-9-23(10-4-20)30-14-26-17-33-26)21-5-11-24(12-6-21)31-15-27-18-34-27/h1-12,25-28H,13-18H2
InChI KeyIGZBSJAMZHNHKE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triphenyl compounds. These are aromatic compounds containing a triphenyl moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassTriphenyl compounds
Sub ClassNot Available
Direct ParentTriphenyl compounds
Alternative Parents
Substituents
  • Triphenyl compound
  • Phenoxy compound
  • Phenol ether
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Oxirane
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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 Solubility0.00027 g/LALOGPS
logP4.33ALOGPS
logP4.54ChemAxon
logS-6.2ALOGPS
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area65.28 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity126.06 m³·mol⁻¹ChemAxon
Polarizability50.91 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
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
External Links
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 ID4320947
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References