[3-(chloromercurio)-2-methoxypropyl]urea

• ChemBase ID: 416
• Molecular Formular: C5H11ClHgN2O2
• Molecular Mass: 367.19604
• Monoisotopic Mass: 368.02154828
• SMILES: [Hg](Cl)CC(OC)CNC(=O)N
• Canonical SMILES: COC(C[Hg]Cl)CNC(=O)N
• InChI: InChI=1S/C5H11N2O2.ClH.Hg/c1-4(9-2)3-7-5(6)8;;/h4H,1,3H2,2H3,(H3,6,7,8);1H;/q;;+1/p-1
• InChIKey: BJFGVYCULWBXKF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(chloromercurio)-2-methoxypropyl]urea
• IUPAC Traditional name: chlormerodrine
• Brand Name: Chlormerodrine; Chlormeroprin; Chloromeridin; Chloromerodrin; Diurone; Hg-203 chlormerodrin; Katonil; Mercardox; Mercloran; Mercoral; Merculest; Merilid; Neogidrin; Neohydrin; Oricur; Percapyl; Promeran; Promerane
• Synonyms: Chlormerodrin

Database IDs

• CAS Number: 62-37-3
• PubChem SID: 160963879; 46504793
• PubChem CID: 25210

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.047457
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.85840005
• LogD (pH = 7.4): -0.8584001
• Log P: -0.8584
• Molar Refractivity: 38.783 cm^3
• Polarizability: 22.562609 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.5
• LOG S: -1.1
• Solubility (Water): 2.92e+01 g/l

PROPERTIES

Physical Property

• Solubility: 1.1E+004 mg/L
• Hydrophobicity(logP): -0.80

DETAILS

DrugBank - DB00534

• Drug Groups: approved
• Description: Chlormerodrin is a mercurial compound with toxic side effects that was previously used as a diuretic. The radiolabeled form has been used as a diagnostic and research tool. It is no longer used and has been replaced with new classes of diuretic drugs.
• Indication: Previously used as a diuretic. The radiolabeled form has been used as a diagnostic and research tool.
• Pharmacology: Chlormerodrin is a mercurial compound with toxic side effects. It is no longer used and has been replaced with new classes of diuretic drugs.
• Toxicity: As chlormerodrin has been shown to increase the levels of mercury in the kidney to toxic levels, any symptoms of overdose will most likely correspond to symptoms experienced in exposure to mercury.
• Affected Organisms: Humans and other mammals