3,5-Dibromo-4-hydroxybenzoic acid (CHEM017731)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 04:35:13 UTC
Update Date2016-11-09 01:15:39 UTC
Accession NumberCHEM017731
Identification
Common Name3,5-Dibromo-4-hydroxybenzoic acid
ClassSmall Molecule
DescriptionA monohydroxybenzoic acid that is p-salicylic acid with bromo- substituents at C-3 and C-5 of the benzene ring.
Contaminant Sources
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
3,5-Dibrom-4-hydroxy-benzoesaeureChEBI
3,5-Dibromo-p-salicylic acidChEBI
Acide dibromo-3,5 hydroxy-4-benzoiqueChEBI
Bromoxynylbenzoic acidChEBI
DiBrHBzChEBI
3,5-Dibromo-p-salicylateGenerator
BromoxynylbenzoateGenerator
3,5-Dibromo-4-hydroxybenzoateGenerator
Chemical FormulaC7H4Br2O3
Average Molecular Mass295.914 g/mol
Monoisotopic Mass293.853 g/mol
CAS Registry Number3337-62-0
IUPAC Name3,5-dibromo-4-hydroxybenzoic acid
Traditional NameC7H4br2O3
SMILESOC(=O)C1=CC(Br)=C(O)C(Br)=C1
InChI IdentifierInChI=1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)
InChI KeyPHWAJJWKNLWZGJ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentHydroxybenzoic acid derivatives
Alternative Parents
Substituents
  • Hydroxybenzoic acid
  • 3-halobenzoic acid or derivatives
  • Halobenzoic acid
  • 3-halobenzoic acid
  • Halobenzoic acid or derivatives
  • Benzoic acid
  • Benzoyl
  • 2-halophenol
  • 2-bromophenol
  • Halobenzene
  • Bromobenzene
  • Phenol
  • Aryl halide
  • Aryl bromide
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organobromide
  • Organohalogen compound
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • 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 Solubility0.64 g/LALOGPS
logP3.58ALOGPS
logP2.86ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)4.1ChemAxon
pKa (Strongest Basic)-7.5ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity50.54 m³·mol⁻¹ChemAxon
Polarizability19.66 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0090000000-6540ab3a10dd411ae109Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004l-0090000000-3ccf3626c6379d28ee4fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fi0-0090000000-e9fd900b92b93857ccfcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0090000000-b9ff7ce6e357be3e43a3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0005-0090000000-d285efefb682cf3b3138Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-0090000000-15bc6f0774c62845617cSpectrum
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 IDC00038243
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI ID1395
PubChem Compound ID76857
Kegg Compound IDC03925
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=15589368