Ioxabrolic acid (CED0000094)

Record Information

Version

1.0

Creation Date

2026-04-15 17:40:46 UTC

Update Date

2026-05-14 20:39:31 UTC

SynCED ID

CED0000094

Secondary Accession Numbers

CHEM137252

Identification

Common Name

Ioxabrolic acid

Class

Small Molecule

Description

Ioxabrolic acid belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. It has the formula C24H21Br3I3N5O8. With an average molecular weight of 1,128 g/mol, Ioxabrolic acid is a heavy molecule. It is further classified as part of the benzenoids superclass.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₄H₂₁Br₃I₃N₅O₈

Average Molecular Mass

1127.884 g/mol

Monoisotopic Mass

1124.607 g/mol

CAS Registry Number

96191-65-0

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CNC(=O)C1=C(Br)C(C(=O)NCC(=O)NC2=C(I)C(C(O)=O)=C(I)C(C(=O)NCCO)=C2I)=C(Br)C(N(C)C(C)=O)=C1Br

InChI Identifier

InChI=1S/C24H21Br3I3N5O8/c1-7(37)35(3)20-14(26)9(21(39)31-2)13(25)10(15(20)27)22(40)33-6-8(38)34-19-17(29)11(23(41)32-4-5-36)16(28)12(18(19)30)24(42)43/h36H,4-6H2,1-3H3,(H,31,39)(H,32,41)(H,33,40)(H,34,38)(H,42,43)

InChI Key

OJCPHFBLBNKCNX-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

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

Not Available

Spectra

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
7853.0 Log mg/kg [4400:14000]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000632	Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.	Textiles, leather & furnishings	PubChem

Pathways

0 pathwaysPathway Source: PathBank

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	Transient receptor potential cation channel subfamily V member 2	Q9WUD2	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.194 Applicability Domain 0.197 Low confidence Statistical Significance 0.0191 Supporting Reference Compounds 21 E-value 148.692
Click to view 3D structure	Cannabinoid receptor 1	P20272	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.193 Applicability Domain 0.197 Low confidence Statistical Significance 0.2342 Supporting Reference Compounds 83 E-value 1823.38
Click to view 3D structure	Protein deacetylase HDAC6	Q9UBN7	Humans	Predicted (SEA)	Prediction Confidence Score 0.187 Applicability Domain 0.213 Low confidence Statistical Significance 0.8768 Supporting Reference Compounds 553 E-value 6825.59
Click to view 3D structure	Histone deacetylase 1	Q13547	Humans	Predicted (SEA)	Prediction Confidence Score 0.187 Applicability Domain 0.213 Low confidence Statistical Significance 0.8469 Supporting Reference Compounds 497 E-value 6593.05
Click to view 3D structure	Histone deacetylase 2	Q92769	Humans	Predicted (SEA)	Prediction Confidence Score 0.184 Applicability Domain 0.213 Low confidence Statistical Significance 0.8008 Supporting Reference Compounds 307 E-value 6234.24
Click to view 3D structure	Cannabinoid receptor 1	P21554	Humans	Predicted (SEA)	Prediction Confidence Score 0.182 Applicability Domain 0.197 Low confidence Statistical Significance 0.7916 Supporting Reference Compounds 200 E-value 6162.47
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 1	Q8NER1	Humans	Predicted (SEA)	Prediction Confidence Score 0.182 Applicability Domain 0.197 Low confidence Statistical Significance 0.6303 Supporting Reference Compounds 104 E-value 4906.76
Click to view 3D structure	Histone deacetylase 3	O15379	Humans	Predicted (SEA)	Prediction Confidence Score 0.18 Applicability Domain 0.213 Low confidence Statistical Significance 0.8008 Supporting Reference Compounds 257 E-value 6234.01
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P19327	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.176 Applicability Domain 0.183 Low confidence Statistical Significance 0.8855 Supporting Reference Compounds 541 E-value 6893.86
Click to view 3D structure	Cannabinoid receptor 2	P34972	Humans	Predicted (SEA)	Prediction Confidence Score 0.174 Applicability Domain 0.197 Low confidence Statistical Significance 0.8394 Supporting Reference Compounds 175 E-value 6534.74
Click to view 3D structure	Leukotriene A-4 hydrolase	P09960	Humans	Predicted (SEA)	Prediction Confidence Score 0.173 Applicability Domain 0.213 Low confidence Statistical Significance 0.4894 Supporting Reference Compounds 51 E-value 3810.02
Click to view 3D structure	Polyamine deacetylase HDAC10	Q969S8	Humans	Predicted (SEA)	Prediction Confidence Score 0.173 Applicability Domain 0.187 Low confidence Statistical Significance 0.7381 Supporting Reference Compounds 130 E-value 5745.97
Click to view 3D structure	5'-AMP-activated protein kinase catalytic subunit alpha-1	Q13131	Humans	Predicted (SEA)	Prediction Confidence Score 0.171 Applicability Domain 0.186 Low confidence Statistical Significance 0.9492 Supporting Reference Compounds 596 E-value 7389.14
Click to view 3D structure	Fatty-acid amide hydrolase 1	P97612	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.171 Applicability Domain 0.197 Low confidence Statistical Significance 0.6669 Supporting Reference Compounds 102 E-value 5191.76
Click to view 3D structure	Vascular endothelial growth factor receptor 2	P35968	Humans	Predicted (SEA)	Prediction Confidence Score 0.17 Applicability Domain 0.186 Low confidence Statistical Significance 0.9768 Supporting Reference Compounds 1660 E-value 7604.7
Click to view 3D structure	Histone deacetylase 8	Q9BY41	Humans	Predicted (SEA)	Prediction Confidence Score 0.17 Applicability Domain 0.181 Low confidence Statistical Significance 0.9132 Supporting Reference Compounds 317 E-value 7109.19
Click to view 3D structure	Histone deacetylase HD2	Q94F81	Zea mays	Predicted (SEA)	Prediction Confidence Score 0.169 Applicability Domain 0.213 Low confidence Statistical Significance 0.1963 Supporting Reference Compounds 15 E-value 1528.49
Click to view 3D structure	Delta-type opioid receptor	P41143	Humans	Predicted (SEA)	Prediction Confidence Score 0.169 Applicability Domain 0.196 Low confidence Statistical Significance 0.9156 Supporting Reference Compounds 427 E-value 7128.26
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.169 Applicability Domain 0.177 Low confidence Statistical Significance 0.883 Supporting Reference Compounds 472 E-value 6873.77
Click to view 3D structure	Histone deacetylase 9	Q9UKV0	Humans	Predicted (SEA)	Prediction Confidence Score 0.169 Applicability Domain 0.181 Low confidence Statistical Significance 0.7745 Supporting Reference Compounds 126 E-value 6029.11
Click to view 3D structure	Histone deacetylase 4	P56524	Humans	Predicted (SEA)	Prediction Confidence Score 0.169 Applicability Domain 0.181 Low confidence Statistical Significance 0.8523 Supporting Reference Compounds 185 E-value 6635.17
Click to view 3D structure	5'-AMP-activated protein kinase catalytic subunit alpha-2	P54646	Humans	Predicted (SEA)	Prediction Confidence Score 0.169 Applicability Domain 0.186 Low confidence Statistical Significance 0.7937 Supporting Reference Compounds 98 E-value 6179.28
Click to view 3D structure	Histone deacetylase 1	Q4QQW4	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.169 Applicability Domain 0.213 Low confidence Statistical Significance 0.1245 Supporting Reference Compounds 5 E-value 969.379
Click to view 3D structure	Mu-type opioid receptor	P35372	Humans	Predicted (SEA)	Prediction Confidence Score 0.168 Applicability Domain 0.196 Low confidence Statistical Significance 0.9527 Supporting Reference Compounds 527 E-value 7416.46
Click to view 3D structure	Kappa-type opioid receptor	P41145	Humans	Predicted (SEA)	Prediction Confidence Score 0.168 Applicability Domain 0.196 Low confidence Statistical Significance 0.9636 Supporting Reference Compounds 532 E-value 7501.4