Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 2',4',5',7'-tetrabromo-4,5,6,7-tetrachloro-3',6'-dihydroxy- (CHEM010011)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:15:05 UTC
Update Date2016-11-09 01:14:07 UTC
Accession NumberCHEM010011
Identification
Common NameSpiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 2',4',5',7'-tetrabromo-4,5,6,7-tetrachloro-3',6'-dihydroxy-
ClassSmall Molecule
Description
Contaminant Sources
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
D And C red no. 27MeSH
Phloxine bMeSH
Bluish, eosine IMeSH
Bluish, eosineMeSH
Phloxin bMeSH
Eosine I bluishMeSH
Eosine I bluish, dipotassium saltMeSH
Eosine bMeSH
D.C. red no. 27MeSH
Eosine bluishMeSH
Eosin bMeSH
Chemical FormulaC20H4Br4Cl4O5
Average Molecular Mass785.660 g/mol
Monoisotopic Mass779.555 g/mol
CAS Registry Number13473-26-2
IUPAC Name2',4',5',7'-tetrabromo-4,5,6,7-tetrachloro-3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one
Traditional Name2',4',5',7'-tetrabromo-4,5,6,7-tetrachloro-3',6'-dihydroxyspiro[2-benzofuran-1,9'-xanthene]-3-one
SMILESOC1=C(Br)C=C2C(OC3=C(Br)C(O)=C(Br)C=C3C22OC(=O)C3=C2C(Cl)=C(Cl)C(Cl)=C3Cl)=C1Br
InChI IdentifierInChI=1S/C20H4Br4Cl4O5/c21-5-1-3-17(9(23)15(5)29)32-18-4(2-6(22)16(30)10(18)24)20(3)8-7(19(31)33-20)11(25)13(27)14(28)12(8)26/h1-2,29-30H
InChI KeyZYIBVBKZZZDFOY-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzopyrans
Sub Class1-benzopyrans
Direct ParentXanthenes
Alternative Parents
Substituents
  • Xanthene
  • Diaryl ether
  • Isobenzofuranone
  • Benzofuranone
  • Phthalide
  • Isocoumaran
  • Isobenzofuran
  • 2-bromophenol
  • Aryl bromide
  • Aryl chloride
  • Aryl halide
  • Benzenoid
  • Vinylogous halide
  • Carboxylic acid ester
  • Lactone
  • Monocarboxylic acid or derivatives
  • Ether
  • Carboxylic acid derivative
  • Oxacycle
  • Organochloride
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organohalogen compound
  • Organobromide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 Solubility0.00021 g/LALOGPS
logP7.94ALOGPS
logP9.37ChemAxon
logS-6.6ALOGPS
pKa (Strongest Acidic)6ChemAxon
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area75.99 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity140.93 m³·mol⁻¹ChemAxon
Polarizability55.1 ųChemAxon
Number of Rings5ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000900-7d47a6a31f1f27b60172Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000900-4c696986530de650d743Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0000000900-12a4214fb45d67ba05fcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0000000900-e543c7e358802353d700Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-003r-0000000900-2b800ce815c1da233c4cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-0000001900-6e2da2d5e787918a36f3Spectrum
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 ID83511
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available