2,3,5-Triiodobenzoic acid (CHEM017669)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 04:31:52 UTC
Update Date2016-11-09 01:15:38 UTC
Accession NumberCHEM017669
Identification
Common Name2,3,5-Triiodobenzoic acid
ClassSmall Molecule
DescriptionA member of the class of benzoic acids that is benzoic acid in which the hydrogens at positions 2, 3 and 5 are replaced by iodine atoms. It is an auxin polar transport inhibitor.
Contaminant Sources
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2,3,5-TIBAChEBI
2,3,5-Tri-iodobenzoic acidChEBI
Acide 2,3,5-triiodobenzoiqueChEBI
FloraltoneChEBI
NSC 2582ChEBI
Regim-8ChEBI
TIBAChEBI
Triiodobenzoic acidChEBI
2,3,5-Tri-iodobenzoateGenerator
TriiodobenzoateGenerator
2,3,5-TriiodobenzoateGenerator
2,3,5-Triiodobenzoic acid, ammonia saltHMDB
2,3,5-Triiodobenzoic acid, 14C-labeledHMDB
2,3,5-Triiodobenzoic acid, sodium saltHMDB
2,3,5-Triiodobenzoic acid, potassium saltHMDB
Chemical FormulaC7H3I3O2
Average Molecular Mass499.811 g/mol
Monoisotopic Mass499.727 g/mol
CAS Registry Number88-82-4
IUPAC Name2,3,5-triiodobenzoic acid
Traditional Name2,3,5-triiodobenzoic acid
SMILESOC(=O)C1=C(I)C(I)=CC(I)=C1
InChI IdentifierInChI=1S/C7H3I3O2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,(H,11,12)
InChI KeyZMZGFLUUZLELNE-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as halobenzoic acids. These are benzoic acids carrying a halogen atom on the benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentHalobenzoic acids
Alternative Parents
Substituents
  • Halobenzoic acid
  • 3-halobenzoic acid
  • 2-halobenzoic acid
  • 3-halobenzoic acid or derivatives
  • 2-halobenzoic acid or derivatives
  • Benzoic acid
  • 1-carboxy-2-haloaromatic compound
  • Benzoyl
  • Halobenzene
  • Iodobenzene
  • Aryl halide
  • Aryl iodide
  • Vinylogous halide
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organoiodide
  • Organohalogen compound
  • Organic oxide
  • 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 Solubility0.028 g/LALOGPS
logP3.6ALOGPS
logP4.42ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)3.03ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity73.4 m³·mol⁻¹ChemAxon
Polarizability28.23 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000t-0102900000-0a5706f29c6658c0a98cSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0000900000-71fb881992ff14c45beaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f6t-0000900000-ee88ae06040dd17cc53aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udj-0000900000-d7e9bb8c7c6963c70da4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0000900000-ecd88b98226a57c02884Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0000900000-90fbdd12a4510fabd5eeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-0000900000-90fbdd12a4510fabd5eeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000090000-43fb6fd0eb269dca93e5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000090000-436e16a54aa0cbb7b7aaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pb9-1000940000-2f456d081e6f0bac6444Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000920000-f2132d5a9b2fd9374f5dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000940000-d51abcd50ae00dc75f73Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0000900000-d9a9a30bb8d925340f0aSpectrum
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 IDHMDB0245436
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 ID6682
ChEBI ID73175
PubChem Compound ID6948
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=11337075
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=16654211
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=16661364
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=16661662
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=19689397
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=5035796
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=5125766
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=5134653
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=5373716
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=5411351
11.
12. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26.