Oxirane, 2,2',2'',2'''-[1,2-ethanediylidenetetrakis(4,1-phenyleneoxymethylene)]tetrakis- (CHEM014848)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 04:37:03 UTC
Update Date2016-11-09 01:15:05 UTC
Accession NumberCHEM014848
Identification
Common NameOxirane, 2,2',2'',2'''-[1,2-ethanediylidenetetrakis(4,1-phenyleneoxymethylene)]tetrakis-
ClassSmall Molecule
Description
Contaminant Sources
  • HPV EPA Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC38H38O8
Average Molecular Mass622.714 g/mol
Monoisotopic Mass622.257 g/mol
CAS Registry Number7328-97-4
IUPAC Name2-({4-[1,2,2-tris({4-[(oxiran-2-yl)methoxy]phenyl})ethyl]phenoxy}methyl)oxirane
Traditional Name2-(4-{1,2,2-tris[4-(oxiran-2-ylmethoxy)phenyl]ethyl}phenoxymethyl)oxirane
SMILESC(OC1=CC=C(C=C1)C(C(C1=CC=C(OCC2CO2)C=C1)C1=CC=C(OCC2CO2)C=C1)C1=CC=C(OCC2CO2)C=C1)C1CO1
InChI IdentifierInChI=1S/C38H38O8/c1-9-29(39-17-33-21-43-33)10-2-25(1)37(26-3-11-30(12-4-26)40-18-34-22-44-34)38(27-5-13-31(14-6-27)41-19-35-23-45-35)28-7-15-32(16-8-28)42-20-36-24-46-36/h1-16,33-38H,17-24H2
InChI KeyHDDQXUDCEIMISH-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassStilbenes
Sub ClassNot Available
Direct ParentStilbenes
Alternative Parents
Substituents
  • Stilbene
  • Diphenylmethane
  • Phenoxy compound
  • Phenol ether
  • Alkyl aryl ether
  • Benzenoid
  • Monocyclic benzene moiety
  • Organoheterocyclic compound
  • Ether
  • Oxirane
  • Dialkyl ether
  • Oxacycle
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • 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 Solubility8.4e-05 g/LALOGPS
logP5.2ALOGPS
logP6.09ChemAxon
logS-6.9ALOGPS
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area87.04 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity170.52 m³·mol⁻¹ChemAxon
Polarizability68.47 ųChemAxon
Number of Rings8ChemAxon
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, Positivesplash10-00di-1000029000-69b983eb7c8e3dd23149Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-9001266000-8c6e5480ecd2baa3e79aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-5000290000-dd7452db5bb1a1384c7eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-1000069000-84d810cfe362f2b3093aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0aor-0000090000-3717280fb8927c18db90Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-1000090000-d780f9b8695c4c1fb900Spectrum
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 ID62630
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available