Sodium diatrizoate hydrate - 10mM in DMSO , Diagnostic agent, CAS No.737-31-5, Diagnostic agent

CAS: 737-31-5 Cat. No.: S425753 Molecular Weight: 635.90(anhydrous basis) Beilstein Registry Number: 4082984 EC Number: 212-004-1 PubChem CID: 23672589

GRADE & PURITY 10mM in DMSO

Synonyms

C11H8I3N2NaO4 | DIATRIZOATE SODIUM COMPONENT OF RENOVIST | ANGIOVIST COMPONENT DIATRIZOATE SODIUM | Aspartame (NF/INN) | NSC61815 | NSC-61815 | Monosodium 3,5-diacetamido-2,4,6-triiodobenzoate | Urografic acid, sodium salt | Urovist sodium (TN) | Vascoray

Storage

Protected from light,Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

application：

Sodium diatrizoate hydrate has been used in spore purification. It has also been used in the isolation of plasma lymphocytes, monocytes and dendritic cells. 

Specifications

Synonyms

C11H8I3N2NaO4 | DIATRIZOATE SODIUM COMPONENT OF RENOVIST | ANGIOVIST COMPONENT DIATRIZOATE SODIUM | Aspartame (NF/INN) | NSC61815 | NSC-61815 | Monosodium 3, 5-diacetamido-2, 4, 6-triiodobenzoate | Urografic acid, sodium salt | Urovist sodium (TN) | Vascoray

Specifications & Purity

10mM in DMSO

Storage

Protected from light, Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Mechanism of action

Diagnostic agent

Names and Identifiers

• Canonical Smiles: O.[Na+].CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C([O-])=O)c1I
• IUPAC Name: sodium;3,5-diacetamido-2,4,6-triiodobenzoate
• InChIKey: ZEYOIOAKZLALAP-UHFFFAOYSA-M
• INCHI: 1S/C11H9I3N2O4.Na/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18;/h1-2H3,(H,15,17)(H,16,18)(H,19,20);/q;+1/p-1
• Isomeric SMILES: CC(=O)NC1=C(C(=C(C(=C1I)C(=O)[O-])I)NC(=O)C)I.[Na+]
• PubChem CID: 23672589
• Molecular Weight: 635.90(anhydrous basis)
• Beilstein: 4082984

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Acylaminobenzoic acid and derivatives
• Alternative Parents: P-haloacetanilides O-haloacetanilides 2-halobenzoic acids 4-halobenzoic acids Halobenzoic acids Benzoic acids N-acetylarylamines 1-carboxy-2-haloaromatic compounds Benzoyl derivatives Iodobenzenes Aryl iodides Vinylogous halides Acetamides Carboxylic acid salts Secondary carboxylic acid amides Monocarboxylic acids and derivatives Organic metal halides Hydrocarbon derivatives Organic oxides Carbonyl compounds Organic sodium salts Organoiodides Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Acylaminobenzoic acid or derivatives - O-haloacetanilide - P-haloacetanilide - Haloacetanilide - Acetanilide - Halobenzoic acid - 4-halobenzoic acid - 2-halobenzoic acid - Halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Benzoic acid - N-acetylarylamine - Anilide - N-arylamide - Benzoyl - 1-carboxy-2-haloaromatic compound - Halobenzene - Iodobenzene - Aryl halide - Aryl iodide - Acetamide - Vinylogous halide - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid salt - Organic alkali metal salt - Organic metal halide - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic salt - Organic nitrogen compound - Organohalogen compound - Organoiodide - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic sodium salt - Aromatic homomonocyclic compound
• Description: 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: organic sodium salt - organoiodine compound

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

Associated Targets(Human)

APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

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

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

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

LMNA Tbio Prelamin-A/C (36751 Activities)

Discover Target: LMNA

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

Associated Targets(non-human)

ampC Beta-lactamase AmpC (62480 Activities)

Discover Target: ampC

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: light sensitive
• Molecular Weight: 635.890 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 635.752 Da
• Monoisotopic Mass: 635.752 Da
• Topological Polar Surface Area: 98.300 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 396.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3

References

1. Lin Su, Dongdong Jin, Yuqiong Wang, Qinglong Wang, Chengfeng Pan, Shuai Jiang, Haojin Yang, Zhengxin Yang, Xin Wang, Neng Xia, Kai Fung Chan, Philip Wai Yan Chiu, Joseph Jao-Yiu Sung, Li Zhang.  (2023)  Modularized microrobot with lock-and-detachable modules for targeted cell delivery in bile duct.  Science Advances,  9  (50):   [PMID:38100592] [10.1126/sciadv.adj0883]

2. Jing Chen, Chunyang Bao, Mengshi Chen, Yan Wang, Xiaoling Xu, Tao Yang, Cenyao Shang, Qiang Zhang.  (2023)  β-cyclodextrin-scaffolded crosslinked poly(ionic liquid)s for ultrafast removal of multiple pollutants: Insight into adsorption performance and mechanism.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2023.142526]

3. Jingxin Yang, Yujie Luo, Xianghui Fu, Zijun Dong, Chuan Wang, Hong Liu, Chengchun Jiang.  (2021)  Unexpected degradation and deiodination of diatrizoate by the Cu(II)/S(IV) system under anaerobic conditions.  WATER RESEARCH,      [PMID:33957311] [10.1016/j.watres.2021.117137]

4. Wentao Shang, Zijun Dong, Mu Li, Xiulan Song, Miao Zhang, Chengchun Jiang, Sun Feiyun.  (2018)  Degradation of diatrizoate in water by Fe(II)-activated persulfate oxidation.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2018.12.139]

5. Pan-Pan He, Chuan-Shu He, Qi Liu, Yang Mu.  (2017)  Dehalogenation of diatrizoate using nanoscale zero-valent iron: impacts of various parameters and assessment of aerobic biological post-treatment.  RSC Advances,  7  (44): (27214-27223).  [PMID:] [10.1039/C7RA03750C]