Choline magnesium trisalicylateProduct ingredient for Salicylic acid

Name
Choline magnesium trisalicylate
Drug Entry
Salicylic acid

A compound obtained from the bark of the white willow and wintergreen leaves, and also prepared synthetically. It has bacteriostatic, fungicidal, and keratolytic actions. Its salts, the salicylates, are used as analgesics.

Accession Number
DBSALT001950
Structure
Synonyms
Not Available
UNII
DJJ95FJP1H
CAS Number
64425-90-7
Weight
Average: 539.814
Monoisotopic: 539.164188051
Chemical Formula
C26H29MgNO10
InChI Key
FQCQGOZEWWPOKI-UHFFFAOYSA-K
InChI
InChI=1S/3C7H6O3.C5H14NO.Mg/c3*8-6-4-2-1-3-5(6)7(9)10;1-6(2,3)4-5-7;/h3*1-4,8H,(H,9,10);7H,4-5H2,1-3H3;/q;;;+1;+2/p-3
IUPAC Name
magnesium(2+) (2-hydroxyethyl)trimethylazanium tris(2-hydroxybenzoate)
SMILES
[Mg++].C[N+](C)(C)CCO.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O
Human Metabolome Database
HMDB0015473
ChemSpider
10642393
Predicted Properties
PropertyValueSource
Water Solubility0.0686 mg/mLALOGPS
logP2.86ALOGPS
logP1.98Chemaxon
logS-3.6ALOGPS
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 Count5Chemaxon
Refractivity46.13 m3·mol-1Chemaxon
Polarizability12.38 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon