1,3-Propanedisulfonic acid - 70% in H2O , CAS No.21668-77-9

CAS: 21668-77-9 Cat. No.: P168635 Molecular Weight: 204.22 EC Number: 679-154-1 PubChem CID: 428573

GRADE & PURITY 70% in H2O

Synonyms

SCHEMBL34216 | 1,3-Propanedisulfonic acid | J-014224 | Eprodisate [INN] | MGNVWUDMMXZUDI-UHFFFAOYSA- | FT-0625314 | 1,3-Propanedisulfonic acid, 70% in H2O | F0001-0557 | MGNVWUDMMXZUDI-UHFFFAOYSA-N | propane-1,3-disulfonic acid | MFCD00191482 | DTXSID4048

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

SCHEMBL34216 | 1, 3-Propanedisulfonic acid | J-014224 | Eprodisate [INN] | MGNVWUDMMXZUDI-UHFFFAOYSA- | FT-0625314 | 1, 3-Propanedisulfonic acid, 70% in H2O | F0001-0557 | MGNVWUDMMXZUDI-UHFFFAOYSA-N | propane-1, 3-disulfonic acid | MFCD00191482 | DTXSID4048

Specifications & Purity

70% in H2O

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Pubchem Sid: 488189718
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488189718
• Canonical Smiles: C(CS(=O)(=O)O)CS(=O)(=O)O
• IUPAC Name: propane-1,3-disulfonic acid
• InChIKey: MGNVWUDMMXZUDI-UHFFFAOYSA-N
• INCHI: 1S/C3H8O6S2/c4-10(5,6)2-1-3-11(7,8)9/h1-3H2,(H,4,5,6)(H,7,8,9)
• Isomeric SMILES: C(CS(=O)(=O)O)CS(=O)(=O)O
• WGK Germany: 3
• PubChem CID: 428573
• Molecular Weight: 204.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic sulfonic acids and derivatives
      • Subclass Organosulfonic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic sulfonic acids and derivatives
• Subclass: Organosulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Organosulfonic acids
• Alternative Parents: Sulfonyls Alkanesulfonic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alkanesulfonic acid - Sulfonyl - Organosulfonic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as organosulfonic acids. These are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom).
• 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(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 204.200 g/mol
• XLogP3: -1.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 203.976 Da
• Monoisotopic Mass: 203.976 Da
• Topological Polar Surface Area: 126.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 254.000
• 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: 1

References

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2. Ze-Lin Qiu, Li-Feng Fang, Yu-Jie Shen, Wen-Han Yu, Bao-Ku Zhu, Claus Hélix-Nielsen, Wenjing Zhang.  (2021)  Ionic Dendrimer Based Polyamide Membranes for Ion Separation.  ACS Nano,      [PMID:33779134] [10.1021/acsnano.1c00936]

3. Xiang Shen, Yiping Zhao, Li Chen.  (2013)  The construction of a zwitterionic PVDF membrane surface to improve biofouling resistance.  BIOFOULING,      [PMID:23952818] [10.1080/08927014.2013.823484]

4. Lijuan He, Long Chen, Yingxia Nie, Minglu He, Guixiang Wu, Yan Li, Hanjing Tian, Heng Zhang.  (2024)  A practical approach for enhanced biodiesel production using organic modified montmorillonites as efficient heterogeneous hybrid catalysts.  GREEN CHEMISTRY,  26  (10): (5954-5965).  [PMID:] [10.1039/D4GC01084A]

5. Nannan Zhang, Hongkai Tian, Wenyi Zong, Qingao Fan, Jinlian Hua, Jinyi Wang, Qin Tu.  (2025)  Chitosan based cryogel loaded with zeolitic imidazolate framework-67 and glucose oxidase enabling hemostasis and diabetic wound healing.  CARBOHYDRATE POLYMERS,      [PMID:40441826] [10.1016/j.carbpol.2025.123709]