Para-Mercury-Benzenesulfonic Acid

Identification

Name
Para-Mercury-Benzenesulfonic Acid
Accession Number
DB02983  (EXPT02614)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 357.76
Monoisotopic: 358.96656532
Chemical Formula
C6H5HgO3S
InChI Key
KQAOIKIZSJJTII-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

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UGalectin-10Not AvailableHuman
UEstrogen receptor betaNot AvailableHuman
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
65258
PubChem Substance
46507852
ChemSpider
58750
ChEBI
49823
HET
PMB
PDB Entries
1bh9 / 1hdk / 1hj1 / 1xzc / 1yp2 / 3oxh

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not 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 FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as organosulfonic acids. These are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom).
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Organic sulfonic acids and derivatives
Sub Class
Organosulfonic acids and derivatives
Direct Parent
Organosulfonic acids
Alternative Parents
Sulfonyls / Organic transition metal salts / Organic oxides / Hydrocarbon derivatives
Substituents
Sulfonyl / Organosulfonic acid / Organic transition metal salt / Organic oxygen compound / Organic oxide / Hydrocarbon derivative / Organic salt / Organosulfur compound / Aliphatic homomonocyclic compound
Molecular Framework
Aliphatic homomonocyclic compounds
External Descriptors
arylmercury compound, arenesulfonic acid (CHEBI:49823)

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
Uniprot Name
Galectin-10
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 m...
Gene Name
ESR2
Uniprot ID
Q92731
Uniprot Name
Estrogen receptor beta
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]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 15:06