2,3,4,5-tetrabromo-6-{[({2-[(2,3,4,5-tetrabromo-6-carboxybenzoyloxy)amino]ethyl}amino)oxy]carbonyl}benzoic acid (CHEM044074)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 11:39:32 UTC
Update Date2016-11-09 01:23:03 UTC
Accession NumberCHEM044074
Identification
Common Name2,3,4,5-tetrabromo-6-{[({2-[(2,3,4,5-tetrabromo-6-carboxybenzoyloxy)amino]ethyl}amino)oxy]carbonyl}benzoic acid
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2,3,4,5-Tetrabromo-6-{[({2-[(2,3,4,5-tetrabromo-6-carboxybenzoyloxy)amino]ethyl}amino)oxy]carbonyl}benzoateGenerator
Chemical FormulaC18H8Br8N2O8
Average Molecular Mass1019.500 g/mol
Monoisotopic Mass1011.375 g/mol
CAS Registry Number66046-78-4
IUPAC Name2,3,4,5-tetrabromo-6-{[({2-[(2,3,4,5-tetrabromo-6-carboxybenzoyloxy)amino]ethyl}amino)oxy]carbonyl}benzoic acid
Traditional Name2,3,4,5-tetrabromo-6-{[({2-[(2,3,4,5-tetrabromo-6-carboxybenzoyloxy)amino]ethyl}amino)oxy]carbonyl}benzoic acid
SMILESOC(=O)C1=C(C(=O)ONCCNOC(=O)C2=C(C(O)=O)C(Br)=C(Br)C(Br)=C2Br)C(Br)=C(Br)C(Br)=C1Br
InChI IdentifierInChI=1S/C18H8Br8N2O8/c19-7-3(15(29)30)5(9(21)13(25)11(7)23)17(33)35-27-1-2-28-36-18(34)6-4(16(31)32)8(20)12(24)14(26)10(6)22/h27-28H,1-2H2,(H,29,30)(H,31,32)
InChI KeyIKFNXQHVLNRPIS-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassTetracarboxylic acids and derivatives
Direct ParentTetracarboxylic acids and derivatives
Alternative Parents
Substituents
  • Tetracarboxylic acid or derivatives
  • 2-halobenzoic acid or derivatives
  • 3-halobenzoic acid or derivatives
  • 4-halobenzoic acid or derivatives
  • Halobenzoic acid or derivatives
  • 2-halobenzoic acid
  • Halobenzoic acid
  • 4-halobenzoic acid
  • 3-halobenzoic acid
  • Benzoic acid or derivatives
  • Benzoic acid
  • Benzoyl
  • 1-carboxy-2-haloaromatic compound
  • Bromobenzene
  • Halobenzene
  • Benzenoid
  • Aryl halide
  • Aryl bromide
  • Monocyclic benzene moiety
  • Vinylogous halide
  • Carboxylic acid salt
  • Carboxylic acid
  • Hydrocarbon derivative
  • Organohalogen compound
  • Organobromide
  • Organonitrogen compound
  • Organooxygen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Organic salt
  • 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 Solubility0.00047 g/LALOGPS
logP5.22ALOGPS
logP6.85ChemAxon
logS-6.3ALOGPS
pKa (Strongest Acidic)1.49ChemAxon
pKa (Strongest Basic)3.17ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area151.26 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity177.52 m³·mol⁻¹ChemAxon
Polarizability64 ųChemAxon
Number of Rings2ChemAxon
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, Positivesplash10-03dl-4000410009-5c750e23f3492599215bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03xu-2000490005-f0c3568f5ad83d992187Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02t9-0000900001-ce0a948c33f0a94004c0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-9000420003-78ff75363eca3e94ab2bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-5000790003-ccd93eaf05a42a96de09Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0043-5000900000-3f4da29c0fefef6091e1Spectrum
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 IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available