Identification

Generic Name
Para-Mercury-Benzenesulfonic Acid
DrugBank Accession Number
DB02983
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 357.76
Monoisotopic: 358.96656532
Chemical Formula
C6H5HgO3S
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UGalectin-10Not AvailableHumans
UEstrogen receptor betaNot AvailableHumans
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

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
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
Aliphatic homomonocyclic compound / Hydrocarbon derivative / Organic oxide / Organic oxygen compound / Organic salt / Organic transition metal salt / Organosulfonic acid / Organosulfur compound / Sulfonyl
Molecular Framework
Aliphatic homomonocyclic compounds
External Descriptors
arylmercury compound, arenesulfonic acid (CHEBI:49823)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
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

References

General References
Not Available
PubChem Compound
65258
PubChem Substance
46507852
ChemSpider
58750
ChEBI
49823
PDBe Ligand
PMB
PDB Entries
1bh9 / 1hdk / 1hj1 / 1xzc / 1yp2 / 3oxh / 7v38 / 7v3b

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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

Targets

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Kind
Protein
Organism
Humans
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. [Article]
  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. [Article]
Kind
Protein
Organism
Humans
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. [Article]
  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. [Article]
  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. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52