ChemFOnt: Showing chemical card for 2,3,5-Triiodobenzoic acid (CFc000224972)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:47:56 UTC

Chemfont ID

CFc000224972

Molecule Identification

Common Name

2,3,5-Triiodobenzoic acid

Definition

2,3,5-Triiodobenzoic acid, also known as TIBA or acide 2,3,5-triiodobenzoique, belongs to the class of organic compounds known as halobenzoic acids. These are benzoic acids carrying a halogen atom on the benzene ring. Based on a literature review a significant number of articles have been published on 2,3,5-Triiodobenzoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,3,5-TIBA	ChEBI
2,3,5-Tri-iodobenzoic acid	ChEBI
Acide 2,3,5-triiodobenzoique	ChEBI
Floraltone	ChEBI
NSC 2582	ChEBI
Regim-8	ChEBI
TIBA	ChEBI
Triiodobenzoic acid	ChEBI
2,3,5-Tri-iodobenzoate	Generator
Triiodobenzoate	Generator
2,3,5-Triiodobenzoate	Generator
2,3,5-Triiodobenzoic acid, ammonia salt	HMDB
2,3,5-Triiodobenzoic acid, 14C-labeled	HMDB
2,3,5-Triiodobenzoic acid, sodium salt	HMDB
2,3,5-Triiodobenzoic acid, potassium salt	HMDB

Chemical Formula

C₇H₃I₃O₂

Average Molecular Weight

499.8109

Monoisotopic Molecular Weight

499.7267096

IUPAC Name

2,3,5-triiodobenzoic acid

Traditional Name

2,3,5-triiodobenzoic acid

CAS Registry Number

88-82-4

SMILES

OC(=O)C1=C(I)C(I)=CC(I)=C1

InChI Identifier

InChI=1S/C7H3I3O2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,(H,11,12)

InChI Key

ZMZGFLUUZLELNE-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.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Halobenzoic 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 Framework

Aromatic homomonocyclic compounds

External Descriptors

organoiodine compound (CHEBI:73175 )
benzoic acids (CHEBI:73175 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.028 g/L	ALOGPS
logP	3.6	ALOGPS
logP	4.42	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	3.03	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	73.4 m³·mol⁻¹	ChemAxon
Polarizability	28.23 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0245436

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

6682

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6948

PDB ID

Not Available

ChEBI ID

73175

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2,3,5-Triiodobenzoic acid (CFc000224972)

MOL for CFc000224972 (2,3,5-Triiodobenzoic acid)

3D MOL for CFc000224972 (2,3,5-Triiodobenzoic acid)

3D SDF for CFc000224972 (2,3,5-Triiodobenzoic acid)

3D-SDF for CFc000224972 (2,3,5-Triiodobenzoic acid)

PDB for CFc000224972 (2,3,5-Triiodobenzoic acid)

3D PDB for CFc000224972 (2,3,5-Triiodobenzoic acid)

SMILES for CFc000224972 (2,3,5-Triiodobenzoic acid)

INCHI for CFc000224972 (2,3,5-Triiodobenzoic acid)

Structure for CFc000224972 (2,3,5-Triiodobenzoic acid)

3D Structure for CFc000224972 (2,3,5-Triiodobenzoic acid)