Calcium dobesilate - 10mM in DMSO , CAS No.20123-80-2

CAS: 20123-80-2 Cat. No.: C422447 Molecular Weight: 418.41 EC Number: 243-531-5

GRADE & PURITY 10mM in DMSO

Synonyms

CALCIUM DOBESILATE|20123-80-2|Dexium|Dobesilate calcium|Calcium 2,5-dihydroxybenzenesulfonate|Rasexinium|Toraxine|Doxium|Nugatex|Calcii dobesilas|Dobesilato calcico|Hydroquinone calcium sulfonate|Doxi-OM|Dobesilate de calcium|Benzenesulfonic acid, 2,5-dih

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Synonyms

CALCIUM DOBESILATE | 20123-80-2 | Dexium | Dobesilate calcium | Calcium 2, 5-dihydroxybenzenesulfonate | Rasexinium | Toraxine | Doxium | Nugatex | Calcii dobesilas | Dobesilato calcico | Hydroquinone calcium sulfonate | Doxi-OM | Dobesilate de calcium | Benzenesulfonic acid, 2, 5-dih

Specifications & Purity

10mM in DMSO

Storage

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.

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1O)S(=O)(=O)[O-])O.C1=CC(=C(C=C1O)S(=O)(=O)[O-])O.[Ca+2]
• IUPAC Name: calcium;2,5-dihydroxybenzenesulfonate
• InChIKey: QGNBTYAQAPLTMX-UHFFFAOYSA-L
• INCHI: 1S/2C6H6O5S.Ca/c2*7-4-1-2-5(8)6(3-4)12(9,10)11;/h2*1-3,7-8H,(H,9,10,11);/q;;+2/p-2
• Isomeric SMILES: C1=CC(=C(C=C1O)S(=O)(=O)[O-])O.C1=CC(=C(C=C1O)S(=O)(=O)[O-])O.[Ca+2]
• Molecular Weight: 418.41
• Reaxy-Rn: 3639290
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3639290&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonic acids and derivatives
• Alternative Parents: Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Hydroquinones 1-hydroxy-2-unsubstituted benzenoids Sulfonyls Organosulfonic acids Organic calcium salts Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Benzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Hydroquinone - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Organic sulfonic acid or derivatives - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic calcium salt - Organic oxygen compound - Organic salt - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring.
• 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

Associated Targets(Human)

F2 Tclin Thrombin (11687 Activities)

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ESR1 Tclin Estrogen receptor alpha (17718 Activities)

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PGR Tclin Progesterone receptor (8562 Activities)

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CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)

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HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)

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ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)

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AR Tclin Androgen Receptor (11781 Activities)

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CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 Activities)

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GABRA1 Tclin GABA receptor alpha-1 subunit (399 Activities)

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MAOA Tclin Monoamine oxidase A (11911 Activities)

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DRD1 Tclin Dopamine D1 receptor (9720 Activities)

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ACHE Tclin Acetylcholinesterase (18204 Activities)

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PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)

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SLC6A2 Tclin Norepinephrine transporter (10102 Activities)

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SLC6A4 Tclin Serotonin transporter (12625 Activities)

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ADRA1A Tclin Alpha-1a adrenergic receptor (8359 Activities)

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OPRM1 Tclin Mu opioid receptor (19785 Activities)

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DRD3 Tclin Dopamine D3 receptor (14368 Activities)

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SLC6A3 Tclin Dopamine transporter (10535 Activities)

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PDE3A Tclin Phosphodiesterase 3A (3309 Activities)

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HTR2B Tclin Serotonin 2b (5-HT2b) receptor (10323 Activities)

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TBXA2R Tclin Thromboxane A2 receptor (5717 Activities)

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PDE4A Tclin Phosphodiesterase 4A (1943 Activities)

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ADORA3 Tchem Adenosine A3 receptor (15931 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 418.400 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 0
• Exact Mass: 417.934 Da
• Monoisotopic Mass: 417.934 Da
• Topological Polar Surface Area: 212.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 228.000
• 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: 3

XLogP3

References

1. Wenjuan Zhu, Pingning Jin, Meng Cheng, Hongrui Yang, Mengmeng Du, Tiemei Li, Guifen Zhu, Jing Fan.  (2021)  Novel recyclable acidic hydrophobic deep eutectic solvents for highly efficient extraction of calcium dobesilate in water and urine samples.  TALANTA,      [PMID:34215026] [10.1016/j.talanta.2021.122523]