Ioversol - 10mM in DMSO , CAS No.87771-40-2

CAS: 87771-40-2 Cat. No.: I426632 Peso molecular: 807.12

GRADE & PURITY 10mM in DMSO

Synonyms

1-N,3-N-bis(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)-(2-hydroxyethyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide | N,N'-Bis(2,3-dihydroxypropyl)-5-(N-(2-hydroxyethyl)glycolamido)-2,4,6-triiodoisophthalamide | DTXSID2045521 | IOVERSOL [MI] | CHEBI:31717

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Descripción general

Ioversol is a low osmolality, nonionic, radiographic contrast agent and a diagnostic aid (radiopaque medium).

Specifications

Sinónimos

1-N, 3-N-bis(2, 3-dihydroxypropyl)-5-[(2-hydroxyacetyl)-(2-hydroxyethyl)amino]-2, 4, 6-triiodobenzene-1, 3-dicarboxamide | N, N'-Bis(2, 3-dihydroxypropyl)-5-(N-(2-hydroxyethyl)glycolamido)-2, 4, 6-triiodoisophthalamide | DTXSID2045521 | IOVERSOL [MI] | CHEBI:31717

Especificaciones y pureza

10mM in DMSO

Condiciones de almacenamiento de almacenamiento

Store at -80°C

Enviado en

Dry ice packs + Cold packs

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Nombres e identificadores

• Sonrisas canónicas: C(CO)N(C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I)C(=O)CO
• IUPAC Name: 1-N,3-N-bis(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)-(2-hydroxyethyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide
• InChIKey: AMDBBAQNWSUWGN-UHFFFAOYSA-N
• INCHI: 1S/C18H24I3N3O9/c19-13-11(17(32)22-3-8(29)5-26)14(20)16(24(1-2-25)10(31)7-28)15(21)12(13)18(33)23-4-9(30)6-27/h8-9,25-30H,1-7H2,(H,22,32)(H,23,33)
• Isómeros SMILES: C(CO)N(C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I)C(=O)CO
• Peso molecular: 807.12
• Reaxy-Rn: 8178799
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8178799&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Acylaminobenzoic acid and derivatives
• Alternative Parents: 2-halobenzoic acids and derivatives 4-halobenzoic acids and derivatives Anilides Benzamides Benzoyl derivatives Iodobenzenes Aryl iodides Vinylogous halides Tertiary carboxylic acid amides Secondary alcohols Secondary carboxylic acid amides Alkanolamines Organic oxides Organopnictogen compounds Hydrocarbon derivatives Carbonyl compounds Primary alcohols Organoiodides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Acylaminobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Anilide - Benzamide - Benzoyl - Iodobenzene - Halobenzene - Aryl iodide - Aryl halide - Vinylogous halide - Tertiary carboxylic acid amide - Secondary carboxylic acid amide - Secondary alcohol - Carboxamide group - Alkanolamine - Carboxylic acid derivative - Alcohol - Organohalogen compound - Organoiodide - Organonitrogen compound - Organooxygen compound - Primary alcohol - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Descripción: This compound 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.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Objetivos asociados (humanos)

Homo sapiens (32628 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Punto de fusión (°C): 180-182° C
• Peso molecular: 807.100 g/mol
• XLogP3: -3.000
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 12
• Exact Mass: 806.865 Da
• Monoisotopic Mass: 806.865 Da
• Topological Polar Surface Area: 200.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 623.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Referencias

1. Naying Qi, Jia Dong, Xiaoyang Cai, Hongtao Fan, Ying Zhang, Chang Liu, Hongguo Wang, Siqi Zhang.  (2024)  Graphene-based nanomaterials for adsorption of iodinated X-ray contrast media from contaminated water: A comparative study.  CHEMOSPHERE,      [PMID:39038712] [10.1016/j.chemosphere.2024.142915]

2. Wen Xu, Shiwen Dong, Haijun Cheng, Stefanos Giannakis, Xiaohui Lu, Zhiqiao He, Da Wang, Shuang Song, Jun Ma.  (2025)  Nanoparticle contrast agent Mn3O4/SiO2/C as an ozonation catalyst with unexpected synergy in degrading organic contrast agent iopamidol: an effective “treat-waste-with-waste” strategy for medical wastewater.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2025.162624]

3. Ganglin Wang, Ziwei Wang, Lin Liu, Yejing Zhu, Jiali Zhong, Jiayi Zhang, Lingling Wang, Chenguo Zheng, Wei Li.  (2025)  Alchemizing earth's legacy: Bismuth-engineered humic nanoparticles for IBD theranostics through mitochondrial anti-inflammation and sustained intestinal delivery.  Materials Today Bio,      [PMID:40547490] [10.1016/j.mtbio.2025.101948]