Iodoxamic Acid (CED0051321)

Record Information

Version

1.0

Creation Date

2016-05-22 07:20:39 UTC

Update Date

2026-08-22 06:17:38 UTC

Accession Number

CHEM020708

Identification

Common Name

Iodoxamic Acid

Class

Small Molecule

Description

Iodoxamic Acid belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. It is classified as a benzenoid with the formula C26H26I6N2O10. With an average molecular weight of 1,288 g/mol, Iodoxamic Acid is a heavy molecule.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Endobil	Kegg
Iodoxamate	Generator
3-[3-[2-[2-[2-[3-(3-Carboxy-2,4,6-triiodoanilino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,4,6-triiodobenzoate	Generator
3,3'-((1,16-dioxo-4,7,10,13-Tetraoxahexadecane-1,16-dily)diimino)bis(2,4,6-triiodobenzoic acid)	MeSH
BC 17	MeSH
BC-17	MeSH
Iodoxamic acid	MeSH
Iodoxamic acid, calcium salt	MeSH
Iodoxamic acid, magnesium salt	MeSH
Iodoxamid	MeSH
Iodoxamidic acid	MeSH
Iodoxaminic acid	MeSH

Chemical Formula

C₂₆H₂₆I₆N₂O₁₀

Average Molecular Mass

1287.925 g/mol

Monoisotopic Mass

1287.586 g/mol

CAS Registry Number

31127-82-9

IUPAC Name

3-{16-[(3-carboxy-2,4,6-triiodophenyl)-C-hydroxycarbonimidoyl]-2-hydroxy-5,8,11,14-tetraoxa-1-azahexadec-1-en-1-yl}-2,4,6-triiodobenzoic acid

Traditional Name

endobil

SMILES

OC(CCOCCOCCOCCOCCC(O)=NC1=C(I)C=C(I)C(C(O)=O)=C1I)=NC1=C(I)C=C(I)C(C(O)=O)=C1I

InChI Identifier

InChI=1S/C26H26I6N2O10/c27-13-11-15(29)23(21(31)19(13)25(37)38)33-17(35)1-3-41-5-7-43-9-10-44-8-6-42-4-2-18(36)34-24-16(30)12-14(28)20(22(24)32)26(39)40/h11-12H,1-10H2,(H,33,35)(H,34,36)(H,37,38)(H,39,40)

InChI Key

WWVAPFRKZMUPHZ-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

Acylaminobenzoic acid or derivatives
2-halobenzoic acid or derivatives
4-halobenzoic acid or derivatives
Halobenzoic acid or derivatives
2-halobenzoic acid
4-halobenzoic acid
Halobenzoic acid
Anilide
Benzoic acid
N-arylamide
1-carboxy-2-haloaromatic compound
Benzoyl
Iodobenzene
Halobenzene
Dicarboxylic acid or derivatives
Aryl halide
Aryl iodide
Vinylogous halide
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Organooxygen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Organonitrogen compound
Organoiodide
Organohalogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0031 g/L	ALOGPS
logP	3.97	ALOGPS
logP	8.63	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	2.64	ChemAxon
pKa (Strongest Basic)	-0.44	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	176.7 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	220.46 m³·mol⁻¹	ChemAxon
Polarizability	89.3 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0090031100-98aa3b267c0feaa9eda3	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0020091400-4f5c4d599d623a598d26	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0100094100-670284b037759516e8f8	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000l-0190012000-e71259bf8a972591d7c4	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-07br-0030092200-6457199cf93e905f6372	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0100091200-46b904dac5e258fbb8ed	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01p9-0090025000-1a54c5c3914a4a80e2e6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01b9-0020094400-ecf17b4afcc977d65813	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014j-0000193100-1168b96f79e3633efbb5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0140054900-fc7f56aef97e8794e7dd	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-006t-1010493000-4412084f12e83cea390a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01t9-1500079200-930aec7f8bb59b4bcc09	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
8135.0	Log mg/kg	[4600:14000]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	2957.26
Click to view 3D structure	Solute carrier organic anion transporter family member 1C1	Q9ERB5	Mus musculus	Predicted (SEA)	23.744
Click to view 3D structure	Thyroid hormone receptor alpha	P10827	Humans	Predicted (SEA)	559.035
Click to view 3D structure	Thyroid hormone receptor beta	P10828	Humans	Predicted (SEA)	952.018
Click to view 3D structure	Tyrosine 3-monooxygenase	P04177	Rattus norvegicus	Predicted (SEA)	77.3821
Click to view 3D structure	Retinoic acid receptor RXR-alpha	P19793	Humans	Predicted (SEA)	1890.41
Click to view 3D structure	Transthyretin	P02766	Humans	Predicted (SEA)	1274.47
Click to view 3D structure	UDP-3-O-acyl-N-acetylglucosamine deacetylase	O67648	Aquifex aeolicus (strain VF5)	Predicted (SEA)	493.019
Click to view 3D structure	Cyclin-O	P22674	Humans	Predicted (SEA)	54.4945
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	5170.04
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	5633.79
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	4437.17
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	4962.34
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	3618.67
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	5234.82
Click to view 3D structure	Transcription factor SOX-18	P43680	Mus musculus	Predicted (SEA)	350.633
Click to view 3D structure	Transcription factor SOX-18	P35713	Humans	Predicted (SEA)	350.633
Click to view 3D structure	Carbonic anhydrase 6	P23280	Humans	Predicted (SEA)	3570.79
Click to view 3D structure	HTH-type transcriptional regulator MgrA	P0C1S0	Staphylococcus aureus	Predicted (SEA)	208.013
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	4273.3
Click to view 3D structure	p-hydroxybenzoate hydroxylase	P00438	Pseudomonas fluorescens	Predicted (SEA)	782.852
Click to view 3D structure	Carbonic anhydrase 5A, mitochondrial	P35218	Humans	Predicted (SEA)	4114.18
Click to view 3D structure	Trans-cinnamate 4-monooxygenase	Q04468	Helianthus tuberosus	Predicted (SEA)	273.484
Click to view 3D structure	Beta-ketoacyl-[acyl-carrier-protein] synthase III	P43711	Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd)	Predicted (SEA)	750.856
Click to view 3D structure	Aquaporin-4	P47863	Rattus norvegicus	Predicted (SEA)	250.752