Iocarmic acid (CED0045112)

Record Information

Version

1.0

Creation Date

2016-05-22 03:41:45 UTC

Update Date

2026-08-22 02:49:21 UTC

Accession Number

CHEM016731

Identification

Common Name

Iocarmic acid

Class

Small Molecule

Description

Iocarmic acid is an organic compound with the formula C24H20I6N4O8. Iocarmic acid belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. With an average molecular weight of 1,254 g/mol, Iocarmic acid is a heavy molecule. This compound is found in or released from two recorded sources: electrical and electronic equipment, specifically antennas, and household cleaning and consumer products, specifically tobacco smoke filters.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Iocarmate	Generator
Sodium iocarmate	MeSH
Iocarmic acid, disodium salt	MeSH
Iocarmic acid	MeSH

Chemical Formula

C₂₄H₂₀I₆N₄O₈

Average Molecular Mass

1253.871 g/mol

Monoisotopic Mass

1253.555 g/mol

CAS Registry Number

10397-75-8

IUPAC Name

3-[(5-{[3-carboxy-2,4,6-triiodo-5-(methyl-C-hydroxycarbonimidoyl)phenyl]-C-hydroxycarbonimidoyl}-1-hydroxypentylidene)amino]-2,4,6-triiodo-5-(methyl-C-hydroxycarbonimidoyl)benzoic acid

Traditional Name

iocarmate

SMILES

CN=C(O)C1=C(I)C(C(O)=O)=C(I)C(N=C(O)CCCCC(O)=NC2=C(I)C(C(O)=NC)=C(I)C(C(O)=O)=C2I)=C1I

InChI Identifier

InChI=1S/C24H20I6N4O8/c1-31-21(37)9-13(25)11(23(39)40)17(29)19(15(9)27)33-7(35)5-3-4-6-8(36)34-20-16(28)10(22(38)32-2)14(26)12(18(20)30)24(41)42/h3-6H2,1-2H3,(H,31,37)(H,32,38)(H,33,35)(H,34,36)(H,39,40)(H,41,42)

InChI Key

SMQYOVYWPWASGU-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
Benzamide
N-arylamide
1-carboxy-2-haloaromatic compound
Benzoyl
Iodobenzene
Halobenzene
Fatty acyl
Dicarboxylic acid or derivatives
Fatty amide
Aryl halide
Aryl iodide
Vinylogous halide
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid
Carboxylic acid derivative
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen 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	0.0051 g/L	ALOGPS
logP	3.27	ALOGPS
logP	7.48	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	2.18	ChemAxon
pKa (Strongest Basic)	3.69	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	204.96 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	214.48 m³·mol⁻¹	ChemAxon
Polarizability	82.81 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	splash10-0fk9-0090070000-8a1f08330a6db8cdf869	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0020091000-90ab1fc1240eccabc41a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0000090000-700117675ce3e70a5bc6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0zfr-0390002000-6ae6b08df290ee2027cf	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0kmi-7190046000-3295e29911a9296de8e3	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0596-8300295000-4e4c8e7949ccdd654a10	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0090000000-4b1457de885498bd192d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0uki-0090001000-78364c5f7460cdfc38ce	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00dr-7720098000-d950b6292aacf828dd79	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0f89-0190000000-bd3c93d1deb10cce7b9d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-1790001000-ea67a348a14f619e0415	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0fb9-1910045000-90ffe48ab38dcae645aa	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
7175.0	Log mg/kg	[4000:13000]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
506	Antennas	Electrical & Electronic Equipment	Not Available
569	Tobacco Smoke Filters	Household cleaning & consumer products	Not Available
643	Headwear	Textiles, leather & furnishings	Not Available

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 alpha	Q07869	Humans	Predicted (SEA)	2223.37
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	1844.17
Click to view 3D structure	Histone deacetylase 11	Q96DB2	Humans	Predicted (SEA)	2957.88
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	Q03181	Humans	Predicted (SEA)	2554.0
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	4543.2
Click to view 3D structure	Histone deacetylase 1	Q13547	Humans	Predicted (SEA)	6265.38
Click to view 3D structure	Histone deacetylase 2	Q92769	Humans	Predicted (SEA)	5558.12
Click to view 3D structure	Histone deacetylase 3	O15379	Humans	Predicted (SEA)	5203.05
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 2	Q9WUD2	Rattus norvegicus	Predicted (SEA)	158.112
Click to view 3D structure	Protein deacetylase HDAC6	Q9UBN7	Humans	Predicted (SEA)	6557.24
Click to view 3D structure	Histone deacetylase HD2	Q94F81	Zea mays	Predicted (SEA)	713.955
Click to view 3D structure	Free fatty acid receptor 1	O14842	Humans	Predicted (SEA)	2360.86
Click to view 3D structure	Cytosolic phospholipase A2	A4IFJ5	Bos taurus	Predicted (SEA)	271.46
Click to view 3D structure	Histone deacetylase 8	Q9BY41	Humans	Predicted (SEA)	6177.65
Click to view 3D structure	Histone deacetylase 8	A5H660	Schistosoma mansoni	Predicted (SEA)	1466.06
Click to view 3D structure	Histone deacetylase 6	Q99P97	Rattus norvegicus	Predicted (SEA)	998.027
Click to view 3D structure	Histone deacetylase 5	Q9UQL6	Humans	Predicted (SEA)	5276.23
Click to view 3D structure	Histone deacetylase 4	P56524	Humans	Predicted (SEA)	6072.24
Click to view 3D structure	Fatty acid-binding protein, adipocyte	P15090	Humans	Predicted (SEA)	1456.48
Click to view 3D structure	Polyamine deacetylase HDAC10	Q969S8	Humans	Predicted (SEA)	5518.42
Click to view 3D structure	Histone deacetylase 1	Q4QQW4	Rattus norvegicus	Predicted (SEA)	789.158
Click to view 3D structure	G-protein coupled receptor 84	Q9NQS5	Humans	Predicted (SEA)	506.02
Click to view 3D structure	Fatty-acid amide hydrolase 1	O00519	Humans	Predicted (SEA)	5762.63
Click to view 3D structure	UDP-3-O-acyl-N-acetylglucosamine deacetylase	O67648	Aquifex aeolicus (strain VF5)	Predicted (SEA)	749.766
Click to view 3D structure	Alkaline ceramidase 2	Q5QJU3	Humans	Predicted (SEA)	796.398