1,3-dibromo-5-[2-[3,5-dibromo-4-(2, (CHEM010971)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:30:51 UTC
Update Date2016-11-09 01:14:18 UTC
Accession NumberCHEM010971
Identification
Common Name1,3-dibromo-5-[2-[3,5-dibromo-4-(2,
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC21H20Br8O2
Average Molecular Mass943.621 g/mol
Monoisotopic Mass935.493 g/mol
CAS Registry Number21850-44-2
IUPAC Name1,3-dibromo-5-{2-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]propan-2-yl}-2-(2,3-dibromopropoxy)benzene
Traditional Name1,3-dibromo-5-{2-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]propan-2-yl}-2-(2,3-dibromopropoxy)benzene
SMILESCC(C)(C1=CC(Br)=C(OCC(Br)CBr)C(Br)=C1)C1=CC(Br)=C(OCC(Br)CBr)C(Br)=C1
InChI IdentifierInChI=1S/C21H20Br8O2/c1-21(2,11-3-15(26)19(16(27)4-11)30-9-13(24)7-22)12-5-17(28)20(18(29)6-12)31-10-14(25)8-23/h3-6,13-14H,7-10H2,1-2H3
InChI KeyLXIZRZRTWSDLKK-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
  • Phenylpropane
  • Phenoxy compound
  • Phenol ether
  • Alkyl aryl ether
  • Bromobenzene
  • Halobenzene
  • Aryl halide
  • Aryl bromide
  • Ether
  • Organohalogen compound
  • Alkyl halide
  • Organic oxygen compound
  • Alkyl bromide
  • Organobromide
  • Organooxygen compound
  • Hydrocarbon derivative
  • 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 Solubility2.9e-05 g/LALOGPS
logP8.18ALOGPS
logP10.93ChemAxon
logS-7.5ALOGPS
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity167.38 m³·mol⁻¹ChemAxon
Polarizability64.14 ųChemAxon
Number of Rings2ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0200000309-55ea8aa63ce3ecf15b9dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000j-0600200309-dcfe0a01474b2c34c914Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000t-0900031100-4ec7e5ce94208bd05525Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001r-0100001719-785dc0874ef5217d5294Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0100014911-089c474eb1734bf317dcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4r-0100129500-b7c2796912e8a4d6684eSpectrum
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 ID62753
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available