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Identification
NamePara-Mercury-Benzenesulfonic Acid
Accession NumberDB02983  (EXPT02614)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 357.76
Monoisotopic: 358.96656532
Chemical FormulaC6H5HgO3S
InChI KeyKQAOIKIZSJJTII-UHFFFAOYSA-N
InChI
InChI=1S/C6H5O3S.Hg/c7-10(8,9)6-4-2-1-3-5-6;/h2-5H,(H,7,8,9);
IUPAC Name
(4-sulfophenyl)mercury
SMILES
OS(=O)(=O)C1=CC=C([Hg])C=C1
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzenesulfonic acids and derivatives
Direct ParentBenzenesulfonic acids and derivatives
Alternative Parents
Substituents
  • Benzenesulfonate
  • 1-sulfo,2-unsubstituted aromatic compound
  • Arylsulfonic acid or derivatives
  • Aryl mercury compound
  • Sulfonyl
  • Sulfonic acid derivative
  • Sulfonic acid
  • Hydrocarbon derivative
  • Organic transition metal salt
  • Organosulfur compound
  • Organometallic compound
  • Organomercurial-compound
  • Organic transition metal moeity
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9034
Blood Brain Barrier+0.9601
Caco-2 permeable-0.58
P-glycoprotein substrateNon-substrate0.9027
P-glycoprotein inhibitor INon-inhibitor0.9152
P-glycoprotein inhibitor IINon-inhibitor0.9823
Renal organic cation transporterNon-inhibitor0.9068
CYP450 2C9 substrateNon-substrate0.7729
CYP450 2D6 substrateNon-substrate0.7898
CYP450 3A4 substrateNon-substrate0.7368
CYP450 1A2 substrateNon-inhibitor0.8585
CYP450 2C9 substrateNon-inhibitor0.792
CYP450 2D6 substrateNon-inhibitor0.9184
CYP450 2C19 substrateNon-inhibitor0.7342
CYP450 3A4 substrateNon-inhibitor0.985
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9346
Ames testNon AMES toxic0.8909
CarcinogenicityCarcinogens 0.8587
BiodegradationNot ready biodegradable0.5171
Rat acute toxicity2.1434 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8793
hERG inhibition (predictor II)Non-inhibitor0.9324
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility9.7 mg/mLALOGPS
logP-1.1ALOGPS
logP-0.3ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)-2.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity36.1 m3·mol-1ChemAxon
Polarizability16.18 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Galectin-10

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Galectin-10 Q05315 Details

References:

  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed

2. Estrogen receptor beta

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Estrogen receptor beta Q92731 Details

References:

  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:19