Benzamide, 3,5-dibromo-N-(4-bromophenyl)-2-hydroxy- (CHEM015339)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 04:48:49 UTC
Update Date2016-11-09 01:15:12 UTC
Accession NumberCHEM015339
Identification
Common NameBenzamide, 3,5-dibromo-N-(4-bromophenyl)-2-hydroxy-
ClassSmall Molecule
DescriptionA salicylanilide derivative with bromo- substituents at C-3 and C-5 of the salicylate moiety and at C-4 of the anilide moiety.
Contaminant Sources
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3,4',5-TribromosalicylanilideChEBI
3,5-Dibromo-N-(4-bromo-phenyl)-2-hydroxy-benzamideChEBI
AgramedChEBI
Polybrominated salicylanilideChEBI
TBSChEBI
TribromosalicyanilideChEBI
TribromsalanChEBI
TribromsalanumChEBI
Tuasol 100Kegg
TemaseptMeSH
DiapheneMeSH
Chemical FormulaC13H8Br3NO2
Average Molecular Mass449.924 g/mol
Monoisotopic Mass446.811 g/mol
CAS Registry Number87-10-5
IUPAC Name3,5-dibromo-N-(4-bromophenyl)-2-hydroxybenzamide
Traditional Nametribromosalicylanilide
SMILESOC1=C(C=C(Br)C=C1Br)C(=O)NC1=CC=C(Br)C=C1
InChI IdentifierInChI=1S/C13H8Br3NO2/c14-7-1-3-9(4-2-7)17-13(19)10-5-8(15)6-11(16)12(10)18/h1-6,18H,(H,17,19)
InChI KeyKVSKGMLNBAPGKH-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAnilides
Direct ParentBenzanilides
Alternative Parents
Substituents
  • Benzanilide
  • Salicylamide
  • Salicylic acid or derivatives
  • 3-halobenzoic acid or derivatives
  • Halobenzoic acid or derivatives
  • Benzamide
  • Benzoic acid or derivatives
  • 2-bromophenol
  • 2-halophenol
  • 4-halophenol
  • 4-bromophenol
  • Benzoyl
  • Phenol
  • Bromobenzene
  • Halobenzene
  • Aryl bromide
  • Aryl halide
  • Vinylogous acid
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Carboxylic acid derivative
  • Organonitrogen compound
  • Organooxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organobromide
  • Organohalogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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 Solubility0.0023 g/LALOGPS
logP5.48ALOGPS
logP5.07ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)6.16ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.33 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity86.44 m³·mol⁻¹ChemAxon
Polarizability33.22 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0020900000-2f1fae1013996db72263Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0190300000-f72bbed2b98ac14ddf5eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0190000000-e987e7cf54e5e3a9d782Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0000900000-a709754fee988a19a903Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0420900000-2dcca0c86ab075a7009fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014j-1960000000-2aa157ce8ad01746ce3bSpectrum
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 ID127105
PubChem Compound ID14868
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=1640019
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=20583855
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=3941411
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=7328586