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Record Information
Version1.0
Creation Date2016-05-19 04:01:41 UTC
Update Date2016-11-09 01:14:39 UTC
Accession NumberCHEM012779
Identification
Common Name[2,6-dibromo-4-[2-(3,5-dibromo-4-prop-2-enoyloxyphenyl)propan-2-yl]phenyl] prop-2-enoate
ClassSmall Molecule
Description
Contaminant Sources
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
Tetrabromobisphenol a diacrylic acidGenerator
Chemical FormulaC21H16Br4O4
Average Molecular Mass651.971 g/mol
Monoisotopic Mass647.778 g/mol
CAS Registry Number55205-38-4
IUPAC Name2,6-dibromo-4-{2-[3,5-dibromo-4-(prop-2-enoyloxy)phenyl]propan-2-yl}phenyl prop-2-enoate
Traditional Name2,6-dibromo-4-{2-[3,5-dibromo-4-(prop-2-enoyloxy)phenyl]propan-2-yl}phenyl prop-2-enoate
SMILESCC(C)(C1=CC(Br)=C(OC(=O)C=C)C(Br)=C1)C1=CC(Br)=C(OC(=O)C=C)C(Br)=C1
InChI IdentifierInChI=1S/C21H16Br4O4/c1-5-17(26)28-19-13(22)7-11(8-14(19)23)21(3,4)12-9-15(24)20(16(25)10-12)29-18(27)6-2/h5-10H,1-2H2,3-4H3
InChI KeyVSVDQVJQWXJJSS-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylmethanes
Direct ParentDiphenylmethanes
Alternative Parents
Substituents
  • Diphenylmethane
  • Phenol ester
  • Phenylpropane
  • Phenoxy compound
  • Bromobenzene
  • Halobenzene
  • Aryl bromide
  • Acrylic acid ester
  • Aryl halide
  • Dicarboxylic acid or derivatives
  • Acrylic acid or derivatives
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organobromide
  • Organooxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Organohalogen compound
  • 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 Solubility2.5e-05 g/LALOGPS
logP7.04ALOGPS
logP8.92ChemAxon
logS-7.4ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity137.36 m³·mol⁻¹ChemAxon
Polarizability49.74 ųChemAxon
Number of Rings2ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052b-4000039000-ed19a3bd5fcda6429b0cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000052000-d62f7d023eb1b08d5537View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ab9-6000090000-19d8afe547f623dcd716View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-3000039000-8a0e3ba41805e98906dcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fdp-7000093000-1569a70635e4840ec3a8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udr-6000090000-60d84ae90e2c2a17e645View in MoNA
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 ID62093
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available