ChemFOnt: Showing chemical card for Ioxaglic acid (CFc000233080)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:02:48 UTC

Chemfont ID

CFc000233080

Molecule Identification

Common Name

Ioxaglic acid

Definition

Ioxaglic acid, also known as ioxaglate or hexabrix 320, belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated. Based on a literature review a small amount of articles have been published on Ioxaglic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Acide ioxaglique	ChEBI
Acido ioxaglico	ChEBI
Acidum ioxaglicum	ChEBI
Ioxaglate	ChEBI
N-(2-Hydroxyethyl)-2,4,6-triiodo-5-(2-(2,4,6-triiodo-3-(N-methylacetamido)-5-(methylcarbamoyl)benzamido)acetamido)isophthalamic acid	ChEBI
Hexabrix 320	Kegg
N-(2-Hydroxyethyl)-2,4,6-triiodo-5-(2-(2,4,6-triiodo-3-(N-methylacetamido)-5-(methylcarbamoyl)benzamido)acetamido)isophthalamate	Generator
Hexabrix	MeSH
Ioxaglate meglumine	MeSH
Ioxaglate sodium	MeSH
Ioxaglate, methylglucamine	MeSH
Ioxaglic acid monosodium salt	MeSH
Ioxaglic acid, calcium salt (2:1)	MeSH
Meglumine, ioxaglate	MeSH
Methylglucamine ioxaglate	MeSH
p-286 (Contrast media)	MeSH
P286 (Contrast media)	MeSH
Ioxaglic acid	MeSH

Chemical Formula

C₂₄H₂₁I₆N₅O₈

Average Molecular Weight

1268.886

Monoisotopic Molecular Weight

1268.56583

IUPAC Name

3-[(2-hydroxyethyl)carbamoyl]-2,4,6-triiodo-5-(2-{[2,4,6-triiodo-3-(methylcarbamoyl)-5-(N-methylacetamido)phenyl]formamido}acetamido)benzoic acid

Traditional Name

ioxaglate

CAS Registry Number

59017-64-0

SMILES

CNC(=O)C1=C(I)C(C(=O)NCC(=O)NC2=C(I)C(C(O)=O)=C(I)C(C(=O)NCCO)=C2I)=C(I)C(N(C)C(C)=O)=C1I

InChI Identifier

InChI=1S/C24H21I6N5O8/c1-7(37)35(3)20-17(29)10(21(39)31-2)13(25)11(18(20)30)23(41)33-6-8(38)34-19-15(27)9(22(40)32-4-5-36)14(26)12(16(19)28)24(42)43/h36H,4-6H2,1-3H3,(H,31,39)(H,32,40)(H,33,41)(H,34,38)(H,42,43)

InChI Key

TYYBFXNZMFNZJT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Acylaminobenzoic acid and derivatives

Alternative Parents

Substituents

Hippuric acid or derivatives
N-acyl-alpha amino acid or derivatives
Acylaminobenzoic acid or derivatives
Alpha-amino acid amide
O-haloacetanilide
P-haloacetanilide
Haloacetanilide
N-substituted-alpha-amino acid
2-halobenzoic acid or derivatives
4-halobenzoic acid or derivatives
Halobenzoic acid or derivatives
2-halobenzoic acid
4-halobenzoic acid
Halobenzoic acid
Acetanilide
Alpha-amino acid or derivatives
Anilide
Benzoic acid
Benzamide
N-acylethanolamine
N-arylamide
Benzoyl
1-carboxy-2-haloaromatic compound
Halobenzene
Iodobenzene
Aryl iodide
Aryl halide
Vinylogous halide
Tertiary carboxylic acid amide
Acetamide
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Carboxylic acid
Alkanolamine
Monocarboxylic acid or derivatives
Alcohol
Carbonyl group
Organohalogen compound
Organoiodide
Organonitrogen compound
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

organoiodine compound (CHEBI:31718 )
benzoic acids (CHEBI:31718 )
benzenedicarboxamide (CHEBI:31718 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0253554)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.015 g/L	ALOGPS
logP	0.58	ALOGPS
logP	3.75	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	2.13	ChemAxon
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	194.24 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	214.05 m³·mol⁻¹	ChemAxon
Polarizability	82.94 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0253554

DrugBank ID

DB09313

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3611

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Ioxaglic_acid

METLIN ID

Not Available

PubChem Compound

3742

PDB ID

Not Available

ChEBI ID

31718

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Ioxaglic acid (CFc000233080)

MOL for CFc000233080 (Ioxaglic acid)

3D MOL for CFc000233080 (Ioxaglic acid)

3D SDF for CFc000233080 (Ioxaglic acid)

3D-SDF for CFc000233080 (Ioxaglic acid)

PDB for CFc000233080 (Ioxaglic acid)

3D PDB for CFc000233080 (Ioxaglic acid)

SMILES for CFc000233080 (Ioxaglic acid)

INCHI for CFc000233080 (Ioxaglic acid)

Structure for CFc000233080 (Ioxaglic acid)

3D Structure for CFc000233080 (Ioxaglic acid)