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Salicylate-sodium

July 24, 2017
Common Name

Salicylate-sodium Description

Sodium salicylate is a sodium salt of salicylic acid. It can be prepared from sodium phenolate and carbon dioxide under higher temperature and pressure. It is used in medicine as an analgesic and antipyretic. Sodium salicylate also acts as non-steroidal anti-inflammatory drug (NSAID) and induces apoptosis in cancer cells. It is also potential replacement for aspirin for people sensitive to it. Structure

MOLSDFPDBSMILESInChI

Synonyms

Value Source SalsoninKegg Salicylic acid-sodiumGenerator Salicylate, sodiumMeSH

Chemical Formlia

C7H5NaO3 Average Molecliar Weight

160.1026 Monoisotopic Molecliar Weight

160.013638701 IUPAC Name

sodium 2-hydroxybenzoate Traditional Name

sodium salicylate CAS Registry Number

Not Available SMILES

[Na+].OC1=CC=CC=C1C([O-])=O

InChI Identifier

InChI=1S/C7H6O3.Na/c8-6-4-2-1-3-5(6)7(9)10;/h1-4,8H,(H,9,10);/q;+1/p-1

InChI Key

ABBQHOQBGMUPJH-UHFFFAOYSA-M Chemical Taxonomy Description

This compound belongs to the class of chemical entities known as salicylic acids. These are ortho-hydroxylated benzoic acids. Kingdom

Chemical entities Super Class

Organic compounds Class

Benzenoids Sub Class

Benzene and substituted derivatives Direct Parent

Salicylic acids Alternative Parents

  • Benzoic acids
  • Benzoyl derivatives
  • 1-hydroxy-4-unsubstituted benzenoids
  • 1-hydroxy-2-unsubstituted benzenoids
  • Vinylogous acids
  • Carboxylic acid salts
  • Monocarboxylic acids and derivatives
  • Carboxylic acids
  • Organooxygen compounds
  • Organic sodium salts
  • Organic oxides
  • Hydrocarbon derivatives

    • Substituents

  • Salicylic acid
  • Benzoic acid
  • Benzoyl
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Vinylogous acid
  • Carboxylic acid salt
  • Organic alkali metal salt
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic salt
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • Organic oxygen compound
  • Organic sodium salt
  • Aromatic homomonocyclic compound

    • Molecliar Framework

    Aromatic homomonocyclic compounds External Descriptors

  • organic molecliar entity (CHEBI:9180 )

    • Ontology Status

    Expected but not Quantified Origin

  • Drug

    • Biofunction

  • Nonsteroidal Anti-inflammatory Agents (NSAIAs)
  • Salicylates

    • Application

  • Pharmaceutical

    • Cellliar locations

  • Cytoplasm
  • Membrane

    • Physical Properties State

    Solid Experimental Properties

    Property Value Reference Melting PointNot AvailableNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility48.1 mg/mLALOGPS logP1.36ALOGPS logP1.98ChemAxon logS-0.52ALOGPS pKa (Strongest Acidic)2.79ChemAxon pKa (Strongest Basic)-6.3ChemAxon Physiological Charge-1ChemAxon Hydrogen Acceptor Count3ChemAxon Hydrogen Donor Count1ChemAxon Polar Surface Area60.36 Å2ChemAxon Rotatable Bond Count1ChemAxon Refractivity46.13 m3·mol-1ChemAxon Polarizability12.38 Å3ChemAxon Number of Rings1ChemAxon Bioavailability1ChemAxon Rlie of FiveYesChemAxon Ghose FilterYesChemAxon Vebers RlieYesChemAxon MDDR-like RlieYesChemAxon

    Spectra Spectra

    Not Available Biological Properties Cellliar Locations

  • Cytoplasm
  • Membrane

    • Biofluid Locations

  • Blood
  • Urine

    • Tissue Location

    Not Available Pathways

    Name SMPDB Link KEGG Link Salicylate-sodium Action PathwaySMP00708Not Available

    Normal Concentrations

    Biofluid Status Value Age Sex Condition Reference Details BloodExpected but not Quantified Not AvailableNot AvailableTaking drug identified by DrugBank entry DB01398

  • 21059682

    • details UrineExpected but not Quantified Not AvailableNot AvailableTaking drug identified by DrugBank entry DB01398

  • 21059682

    • details

    Abnormal Concentrations

    Not Available Associated Disorders and Diseases Disease References

    None Associated OMIM IDs

    None External Links DrugBank ID

    DB01398 DrugBank Metabolite ID

    Not Available Phenol Explorer Compound ID

    Not Available Phenol Explorer Metabolite ID

    Not Available FoodDB ID

    Not Available KNApSAcK ID

    Not Available Chemspider ID

    5689 KEGG Compound ID

    C07587 BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Sodium_salicylate NuGOwiki Link

    HMDB15470 Metagene Link

    HMDB15470 METLIN ID

    Not Available PubChem Compound

    16760658 PDB ID

    Not Available ChEBI ID

    564003

    Product: PPQ-103

    References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References Not Available

    Enzymes

    General function:
    Involved in peroxidase activity
    Specific function:
    Mediates the formation of prostaglandins from arachidonate. May have a role as a major mediator of inflammation and/or a role for prostanoid signaling in activity-dependent plasticity.
    Gene Name:
    PTGS2
    Uniprot ID:
    P35354
    Molecular weight:
    68995.625
    References
    1. Wu KK: Aspirin and other cyclooxygenase inhibitors: new therapeutic insights. Semin Vasc Med. 2003 May;3(2):107-12. [PubMed:15199473 ]
    2. Zheng L, Howell SJ, Hatala DA, Huang K, Kern TS: Salicylate-based anti-inflammatory drugs inhibit the early lesion of diabetic retinopathy. Diabetes. 2007 Feb;56(2):337-45. [PubMed:17259377 ]
    3. Graham GG, Scott KF: Mechanisms of action of paracetamol and related analgesics. Inflammopharmacology. 2003;11(4):401-13. [PubMed:15035793 ]
    4. Fiebich BL, Chrubasik S: Effects of an ethanolic salix extract on the release of selected inflammatory mediators in vitro. Phytomedicine. 2004 Feb;11(2-3):135-8. [PubMed:15070163 ]
    5. Chae HJ, Chae SW, Reed JC, Kim HR: Salicylate regulates COX-2 expression through ERK and subsequent NF-kappaB activation in osteoblasts. Immunopharmacol Immunotoxicol. 2004 Feb;26(1):75-91. [PubMed:15106733 ]
    General function:
    Involved in peroxidase activity
    Specific function:
    May play an important role in regulating or promoting cell proliferation in some normal and neoplastically transformed cells.
    Gene Name:
    PTGS1
    Uniprot ID:
    P23219
    Molecular weight:
    68685.82
    References
    1. Moon C, Ahn M, Jee Y, Heo S, Kim S, Kim H, Sim KB, Koh CS, Shin YG, Shin T: Sodium salicylate-induced amelioration of experimental autoimmune encephalomyelitis in Lewis rats is associated with the suppression of inducible nitric oxide synthase and cyclooxygenases. Neurosci Lett. 2004 Feb 12;356(2):123-6. [PubMed:14746879 ]
    2. Graham GG, Scott KF: Mechanisms of action of paracetamol and related analgesics. Inflammopharmacology. 2003;11(4):401-13. [PubMed:15035793 ]
    3. Sun R, Carlson NG, Hemmert AC, Kishore BK: P2Y2 receptor-mediated release of prostaglandin E2 by IMCD is altered in hydrated and dehydrated rats: relevance to AVP-independent regulation of IMCD function. Am J Physiol Renal Physiol. 2005 Sep;289(3):F585-92. Epub 2005 Apr 19. [PubMed:15840771 ]
    4. Celik G, Pasaoglu G, Bavbek S, Abadoglu O, Dursun B, Mungan D, Misirligil Z: Tolerability of selective cyclooxygenase inhibitor, celecoxib, in patients with analgesic intolerance. J Asthma. 2005 Mar;42(2):127-31. [PubMed:15871445 ]
    5. Liu X, Lee TL, Wong PT: Cyclooxygenase-1 inhibition shortens the duration of diazepam-induced loss of righting reflex in mice. Anesth Analg. 2006 Jan;102(1):135-40. [PubMed:16368818 ]
    6. Vane JR: Inhibition of prostaglandin synthesis as a mechanism of action for aspirin-like drugs. Nat New Biol. 1971 Jun 23;231(25):232-5. [PubMed:5284360 ]
    7. Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]

    PMID: 18640104

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