Basic information
- CAS
2276-90-6- Standard SMILES
CNC(=O)c1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I- InChIKey
UXIGWFXRQKWHHA-UHFFFAOYSA-N- Molecular formula
- C11.H9.I3.N2.O4
- Average molar mass
- 613.91 g/mol
- Monoisotopic mass
- 613.7696
Overview
Iotalamic acid is an organic molecular entity.
Names & identifiers
- Preferred name
- Iothalamic Acid
- IUPAC
- 3-acetamido-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid
- English name
- Iotalamic acid
- Molecular formula
- C11H9I3N2O4
- Molecular weight
- 613.91
Names & synonyms
iotalamic acidIOTHALAMIC ACID2276-90-63-acetamido-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acidAcido iotalamicoAcide iotalamiqueAcidum iotalamicumMI-21616CHD79MIXNSC-759891DTXSID5023164Benzoic acid, 3-(acetylamino)-2,4,6-triiodo-5-((methylamino)carbonyl)-
Show more names
IothalamicMetalamic acidiothalamicacidIOTHALAMIC ACID (200 MG)Iotalamic acid USP/EP/BP5-acetamido-2,4,6-triiodo-N-methylisophthalamic acid3-Acetylamino-5-methylcarbamoyl-2,4,6-triiodobenzoic acid
Acid, IotalamicAngioConrayAngio ConrayAcid, IothalamicAcid, MethalamicIothalamate, SodiumRefChem:56855DTXCID903164
Database identifiers
- CAS
2276-90-6- PubChem CID
- 3737
- DTXSID
DTXSID5023164- ChEMBL
CHEMBL1201300- ChEBI
CHEBI:31713- UNII
- 16CHD79MIX
- EC Number
- 218-897-4
- Nikkaji
- J7.384I
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 95.5 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 420
Experimental & physicochemical properties
Drugs
Pharmaceuticals
Pharmaceuticals -> Listed in ZINC15
LogP-1.15
Human DrugsBreast Feeding; Lactation; Milk, Human; Diagnostic Media; Contrast Agents
Physicochemical properties
- Melting point
- 300 °C · >300 °C (decomp)
- Boiling point
- 520.2 · 520.2±50.0 °C(Predicted)
- Density
- 2.4079 · 2.4079 (estimate)
- storage temp.
- Refrigerator
- solubility
- DMSO (Slightly, Heated), Methanol (Slightly)
- form
- Solid
- pka
- 0.78 · 0.78±0.10(Predicted)
- color
- Off-White to Pale Yellow
- Henry's Law Constant
- 4.4 · 4.4×1012 mol/(m3Pa) at 25℃, Zhang et al. (2010)
- Major Application
- pharmaceutical (small molecule)
- InChI
- 1S/C11H9I3N2O4.Na/c1-3(17)16-9-7(13)4(10(18)15-2)6(12)5(8(9)14)11(19)20;/h1-2H3,(H,15,18)(H,16,17)(H,19,20);/q;+1/p-1
- InChIKey
- WCIMWHNSWLLELS-UHFFFAOYSA-M
- SMILES
- [Na+].Ic1c(c(c(c(c1C(=O)NC)I)C(=O)[O-])I)NC(=O)C
- CAS DataBase Reference
- 2276 · 2276-90-6(CAS DataBase Reference)
- FDA UNII
- 16 CHD79MIX · 16CHD79MIX
- ATC code
- 8 AA04 · V08AA04
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H312-H332
- Precautionary statements
- 261 · P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501
- WGK Germany
- 3 · WGK 3
- HS Code
- 2924296000 · 2924296000
- Storage Class
- 11 · 11 - Combustible Solids
- Toxicity
- 2143 uL/kg · man,TDLo,unreported,2143uL/kg (2.143mL/kg),SENSE ORGANS AND SPECIAL SENSES: PTOSIS: EYELUNGS, THORAX, OR RESPIRATION: DYSPNEA,AJR, American Journal of Roentgenology. Vol. 162, Pg. 997, 1994.
- REACH Registrations
- Active
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS ClassificationNot Classified
Hazard information
Regulatory InformationREACH registered substance: Iotalamic acid (EC: 218-897-4)
Other Safety InformationIMAP assessments - Benzoic acid, 3-(acetylamino)-2,4,6-triiodo-5-[(methylamino)carbonyl]-: Environment tier I assessment
Hazard Classes and CategoriesNot Classified
Safety & protection
Protective Action Criteria (PAC)
70 [mg/m3]
770 [mg/m3]
4600 [mg/m3]
Toxicology
Effects During Pregnancy and Lactation◉ Summary of Use during Lactation
Safety data
- wgk
- WGK 3
- hs_code
- 2924296000
- Toxicity
- man,TDLo,unreported,2143uL/kg (2.143mL/kg),SENSE ORGANS AND SPECIAL SENSES: PTOSIS: EYELUNGS, THORAX, OR RESPIRATION: DYSPNEA,AJR, American Journal of Roentgenology. Vol. 162, Pg. 997, 1994.
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H312-H332
- REACH Registrations
- Active
- Precautionary statements
- P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501
Chemistry & industry
Pharmacology
ATC Code
V - Various
QV - Various
Protein BindingIothalamate salts are poorly bound to serum albumin.
Biological Half-LifeIn patients with normal renal function, the alpha and beta half-lives of Conray were approximately 10 and 90 minutes, respectively.
FDA Pharmacological Classification
16CHD79MIX
IOTHALAMIC ACID
Established Pharmacologic Class [EPC] - Radiographic Contrast Agent
Mechanisms of Action [MoA] - X-Ray Contrast Activity
Iothalamic acid is a Radiographic Contrast Agent. The mechanism of action of iothalamic acid is as a X-Ray Contrast Activity.
MeSH Pharmacological ClassificationSubstances used to allow enhanced visualization of tissues.
Absorption, Distribution and Excretion
Renal accumulation is sufficiently rapid that maximum radiographic density in the calyces and pelves occurs, in most instances, about 3 to 8 minutes after injection. In patients with impaired renal function, diagnostic opacification frequently is achieved only after prolonged periods.
Following intravascular injection, Conray is rapidly transported through the circulatory system to the kidneys and is excreted unchanged in the urine by glomerular filtration. The liver and small intestine provide the major alternate route of excretion. In patients with severe renal impairment, the excretion of this contrast medium through the gallbladder and into the small intestine sharply increases.
Uses & manufacturing
UsesUse (kg; approx.) in Germany (2009): >500
Applications
UsesIothalamic Acid is used as a contrast medium in diagnostic radiology. Iothalamic Acid displayed the same level of nephrotoxicity against rat and human renal epithelial cells as conventional ionic contrast medioum.
Upstream & downstream products
Upstream raw materials
Suppliers43 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
Hangzhou Collab Medicine Co.,Ltd.+86-15936229464 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
苏州市森菲达化工有限公司18796480002 18796480002 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
常州市华阳科技有限公司+8615250961469 · [email protected]
MedChemexpress LLC021-58955995 · [email protected]
上海瀚香生物科技有限公司177-54423994 17754423994 · [email protected]
BOC Sciences1-631-485-4226; 16314854226 · [email protected]
苏州亚科科技股份有限公司0512-87182055 13451648594 · [email protected]
南京世洲生物科技有限公司13675144456 · [email protected]
Cato Research Chemicals Inc.020-81960175 · [email protected]
上海喀露蓝科技有限公司18149758185 18149758185 · [email protected]
上海贺康生物技术有限公司17721021104 18939837085 · [email protected]
上海湄水化工科技有限公司021-60549325 18616193163
青岛海智微元生物科技有限公司18317699790 18317699790 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
艾吉析科技（上海）有限公司17717235263 17717235263 · [email protected]
武汉多普乐生物医药有限公司+86-02787215551 19945035818 · [email protected]
陕西缔都医药化工有限公司+86-29-81139210 +86-17392587031 · [email protected]
上海岚克医药科技发展有限公司0086-21-58956006
Musechem+1-800-259-7612 · [email protected]
深圳市丽晶生化科技有限公司0755-85201366 18938635012 · [email protected]
江苏艾康生物医药研发有限公司025-58851090 13913916777 · [email protected]
河南天孚化工有限公司+86-0371-55170693 +86-19937530512 · [email protected]
厦门盈融达化工有限公司+86-0592-6210733 · [email protected]
career henan chemical co+86-0371-86658258 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
海蔚化学86-21-51086038 · [email protected]
爆牛贸易重庆有限公司+86-023-6139-8061 +86-86-13650506873 · [email protected]
陕西缔都医药化工有限公司029-029-029-81148696 18161915376 · [email protected]
XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.+8618950047208 · [email protected]
SHANGHAI KEAN TECHNOLOGY CO., LTD.+8613817748580 · [email protected]
SUZHOU SENFEIDA CHEMICAL CO.,LTD+86-0512-83500002 +86-15195660023 · [email protected]
ChemeGen 中国18818260767 · [email protected]
Hebei Fengmu Trading Co., Ltd.+86-15632192160 · [email protected]
Jilin Chinese Academy of Sciences-yanshen Technology18143011203 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
榆林润天畅化工有限责任公司15890142075 15890142075 · [email protected]
Henan Fengda Chemical Co., Ltd+86-371-86557731 +86-13613820652 · [email protected]
湖北清北云研医药科技有限责任公司18162595016; 18162595016 · [email protected]
Additional notes
DefinitionChEBI: Iotalamic acid is an organic molecular entity.
Related reactions
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Compound notes
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