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Identification
NamePara-Mercury-Benzenesulfonic Acid
Accession NumberDB02983  (EXPT02614)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot 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
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Galectin-10ProteinunknownNot AvailableHumanQ05315 details
Estrogen receptor betaProteinunknownNot AvailableHumanQ92731 details
Related Articles
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
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot 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 inhibitorNon-inhibitor0.792
CYP450 2D6 inhibitorNon-inhibitor0.9184
CYP450 2C19 inhibitorNon-inhibitor0.7342
CYP450 3A4 inhibitorNon-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
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
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
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

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Cysteine-type endopeptidase activity involved in apoptotic process
Specific Function:
Regulates immune responses through the recognition of cell-surface glycans. Essential for the anergy and suppressive function of CD25-positive regulatory T-cells (Treg).
Gene Name:
CLC
Uniprot ID:
Q05315
Molecular Weight:
16452.785 Da
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:17139284 ]
  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:17016423 ]
Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Zinc ion binding
Specific Function:
Nuclear hormone receptor. Binds estrogens with an affinity similar to that of ESR1, and activates expression of reporter genes containing estrogen response elements (ERE) in an estrogen-dependent manner (PubMed:20074560). Isoform beta-cx lacks ligand binding ability and has no or only very low ere binding activity resulting in the loss of ligand-dependent transactivation ability. DNA-binding by...
Gene Name:
ESR2
Uniprot ID:
Q92731
Molecular Weight:
59215.765 Da
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:17139284 ]
  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:17016423 ]
  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:10592235 ]
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Drug created on June 13, 2005 07:24 / Updated on August 17, 2016 12:23