Mercuribenzoic Acid

Identification

Name
Mercuribenzoic Acid
Accession Number
DB03975  (EXPT02124)
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: 321.7
Monoisotopic: 322.999580008
Chemical Formula
C7H5HgO2
InChI Key
FVFZSVRSDNUCGG-UHFFFAOYSA-N
InChI
InChI=1S/C7H5O2.Hg/c8-7(9)6-4-2-1-3-5-6;/h2-5H,(H,8,9);
IUPAC Name
(4-carboxyphenyl)mercury
SMILES
OC(=O)C1=CC=C([Hg])C=C1

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCarbonic anhydrase 2Not AvailableHuman
UDivalent-cation tolerance protein CutANot AvailableEscherichia coli (strain K12)
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
8747
PubChem Substance
46507167
ChemSpider
8417
ChEBI
28886
HET
MBO
PDB Entries
1dr6 / 1dr7 / 1lug / 1naq / 2gd8 / 2hd6 / 2hl4 / 2hnc / 2hoc / 2jhn
show 57 more

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 Solubility47.7 mg/mLALOGPS
logP0.56ALOGPS
logP0.42ChemAxon
logS-0.83ALOGPS
pKa (Strongest Acidic)4.02ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity32.73 m3·mol-1ChemAxon
Polarizability13.92 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9885
Blood Brain Barrier+0.9523
Caco-2 permeable+0.8911
P-glycoprotein substrateNon-substrate0.8489
P-glycoprotein inhibitor INon-inhibitor0.9902
P-glycoprotein inhibitor IINon-inhibitor0.9939
Renal organic cation transporterNon-inhibitor0.9132
CYP450 2C9 substrateNon-substrate0.8003
CYP450 2D6 substrateNon-substrate0.9585
CYP450 3A4 substrateNon-substrate0.8301
CYP450 1A2 substrateNon-inhibitor0.7296
CYP450 2C9 inhibitorNon-inhibitor0.9611
CYP450 2D6 inhibitorNon-inhibitor0.9057
CYP450 2C19 inhibitorNon-inhibitor0.9632
CYP450 3A4 inhibitorNon-inhibitor0.9691
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9848
Ames testNon AMES toxic0.9867
CarcinogenicityNon-carcinogens0.6082
BiodegradationReady biodegradable0.8973
Rat acute toxicity1.8892 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9708
hERG inhibition (predictor II)Non-inhibitor0.9869
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 4-mercuribenzoic acids. These are benzoic acids containing a mercury atom attached to the 4-position of the benzene moiety.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzoic acids and derivatives
Direct Parent
4-Mercuribenzoic acids
Alternative Parents
Benzoyl derivatives / Metal aryls / Aryl mercury compounds / Organic transition metal salts / Monocarboxylic acids and derivatives / Carboxylic acids / Organooxygen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
4-mercuribenzoic acid / Benzoyl / Metal aryl / Aryl mercury compound / Carboxylic acid derivative / Carboxylic acid / Monocarboxylic acid or derivatives / Organic transition metal salt / Organooxygen compound / Organometallic compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
mercuribenzoic acid (CHEBI:28886)

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Essential for bone resorption and osteoclast differentiation (By similarity). Reversible hydration of carbon dioxide. Can hydrate cyanamide to urea. Involved in the regulation of fluid secretion in...
Gene Name
CA2
Uniprot ID
P00918
Uniprot Name
Carbonic anhydrase 2
Molecular Weight
29245.895 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
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Metal ion binding
Specific Function
Involved in resistance toward heavy metals.
Gene Name
cutA
Uniprot ID
P69488
Uniprot Name
Divalent-cation tolerance protein CutA
Molecular Weight
12330.955 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]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 15:21