Bis[tetrakis(hydroxymethyl)phosphonium] sulfate solution - 75% in water , CAS No.55566-30-8

CAS: 55566-30-8 Cat. No.: B101527 Molecular Weight: 406.28 Beilstein Registry Number: 8521357 EC Number: 259-709-0

GRADE & PURITY 75% in water

Synonyms

Bis(tetrakis(hydroxymethyl)phosphonium)sulfate (salt) | TETRAKIS(HYDROXYMETHYL)PHOSPHONIUM SULFATE | 5I8RSL9E6S | Octakis(hydroxymethyl)phosphonium sulfate | THPS

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Bis(tetrakis(hydroxymethyl)phosphonium)sulfate (salt) | TETRAKIS(HYDROXYMETHYL)PHOSPHONIUM SULFATE | 5I8RSL9E6S | Octakis(hydroxymethyl)phosphonium sulfate | THPS

Specifications & Purity

75% in water

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Pubchem Sid: 504753608
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504753608
• Canonical Smiles: C(O)[P+](CO)(CO)CO.C(O)[P+](CO)(CO)CO.[O-]S(=O)(=O)[O-]
• IUPAC Name: tetrakis(hydroxymethyl)phosphanium;sulfate
• InChIKey: YIEDHPBKGZGLIK-UHFFFAOYSA-L
• INCHI: 1S/2C4H12O4P.H2O4S/c2*5-1-9(2-6,3-7)4-8;1-5(2,3)4/h2*5-8H,1-4H2;(H2,1,2,3,4)/q2*+1;/p-2
• Isomeric SMILES: C(O)[P+](CO)(CO)CO.C(O)[P+](CO)(CO)CO.[O-]S(=O)(=O)[O-]
• WGK Germany: 3
• RTECS: TA2570000
• UN Number: 2922
• Packing Group: I
• Molecular Weight: 406.28
• Beilstein: 8521357
• Reaxy-Rn: 6458412
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6458412&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic salts
    • Class Organic sulfate salts

• Kingdom: Organic compounds
• Superclass: Organic salts
• Class: Organic sulfate salts
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Organic sulfate salts
• Alternative Parents: Tetraalkylphosphonium compounds Organic sulfuric acids and derivatives Organopnictogen compounds Organooxygen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Organic sulfate salt - Tetraalkylphosphonium compound - Organic sulfuric acid or derivatives - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic zwitterion - Organophosphorus compound - Organooxygen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as organic sulfate salts. These are organic compounds containing a sulfate ion.
• 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)

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

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

VDR Tclin Vitamin D receptor (26531 Activities)

Discover Target: VDR

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

GBA1 Tclin Beta-glucocerebrosidase (14647 Activities)

Discover Target: GBA1

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

TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

Discover Target: TP53

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

Lymphoblastoid cell (5959 Activities)

Explore this target

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

Associated Targets(non-human)

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 406.280 g/mol
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 8
• Exact Mass: 406.046 Da
• Monoisotopic Mass: 406.046 Da
• Topological Polar Surface Area: 250.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 118.000
• 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

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