Basic information
- CAS
51022-74-3- Standard SMILES
O=C(COCCOCCOCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I- InChIKey
JXMIBUGMYLQZGO-UHFFFAOYSA-N- Molecular formula
- C22H18I6N2O9
- Average molar mass
- 1,215.8 g/mol
- Monoisotopic mass
- 1,215.5281
Overview
Iotroxic acid is an organic molecular entity.
Names & identifiers
- Preferred name
- Iotroxic Acid
- IUPAC
- 3-[[2-[2-[2-[2-(3-carboxy-2,4,6-triiodoanilino)-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-2,4,6-triiodobenzoic acid
- English name
- iotroxic acid
- Molecular formula
- C22H18I6N2O9
- Molecular weight
- 1215.81
Names & synonyms
iotroxic acidBiliscopin51022-74-3Acido iotroxicoAcide iotroxiqueAcidum iotroxicumSH-213AB3-[[2-[2-[2-[2-(3-carboxy-2,4,6-triiodoanilino)-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-2,4,6-triiodobenzoic acidDTXSID3048782SH 213 AB84C5PTP9X6SH-213 AB
Show more names
Iotroxiciotroxic acid USP/EP/BP3,3'-[Oxybis[2,1-ethanediyloxy(1-oxo-2,1-ethanediyl)imino]]bis[2,4,6-triiodobenzoic acid]3,3'-[Oxybis[2,1-ethanediyloxy(1-oxo-2,1-ethanediyl)imino]]bis(2,4,6-triiodobenzoic acid)Benzoic acid, 3,3'-[oxybis[2,1-ethanediyloxy(1-oxo-2,1-ethanediyl)imino]]bis[2,4,6-triiodo-
3,3'-(3,6,9-Trioxaundecanedioyldiamino)bis(2,4,6-triiodobenzoic acid)DTXCID9028708Bilisegrol3-((2-(2-(2-(2-(3-carboxy-2,4,6-triiodoanilino)-2-oxoethoxy)ethoxy)ethoxy)acetyl)amino)-2,4,6-triiodobenzoic acidRefChem:791206V08AC023,3'-(3,6,9-Trioxaundecanedioyl)diiminobis(2,4,6-triiodobenzoic acid)256-917-3
Database identifiers
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 160 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 14
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 793
Experimental & physicochemical properties
DrugsPharmaceuticals
Physicochemical properties
- Density
- 2.4781 · 2.4781 (estimate)
- vapor pressure
- 0 Pa · 0Pa at 25℃
- Water Solubility
- 304 mg/L · 304mg/L at 20℃
- LogP
- 3.35 at · 3.35 at 20℃
- FDA UNII
- 84 C5PTP9X6 · 84C5PTP9X6
- ATC code
- 8 AC02 · V08AC02
- 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 Classification
This chemical does not meet GHS hazard criteria for 100% (2 of 2) of all reports.
Not Classified
Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory InformationREACH registered substance: Iotroxic acid (EC: 256-917-3)
Hazard Classes and CategoriesNot Classified
Safety data
- REACH Registrations
- Active
Chemistry & industry
Pharmacology
ATC Code
V - Various
QV - Various
MeSH Pharmacological ClassificationSubstances used to allow enhanced visualization of tissues.
Uses & manufacturing
UsesUse (kg; approx.) in Germany (2009): >25
Applications
UsesDiagnostic aid (radiopaque medium).
Upstream & downstream products
Upstream raw materials
Suppliers2 total
陕西缔都医药化工有限公司+86-29-81139210 +86-17392587031 · [email protected]
XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.+8618950047208 · [email protected]
Additional notes
DefinitionChEBI: Iotroxic acid is an organic molecular entity.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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