4-(Hydroxymercury)Benzoic Acid

Identification

Name
4-(Hydroxymercury)Benzoic Acid
Accession Number
DB01671  (EXPT01738)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
848QN6RR3O
CAS number
Not Available
Weight
Average: 338.71
Monoisotopic: 340.002319662
Chemical Formula
C7H6HgO3
InChI Key
WMHRYLDWLOGHSG-UHFFFAOYSA-M
InChI
InChI=1S/C7H5O2.Hg.H2O/c8-7(9)6-4-2-1-3-5-6;;/h2-5H,(H,8,9);;1H2/q;+1;/p-1
IUPAC Name
(4-carboxyphenyl)mercurol
SMILES
O[Hg]C1=CC=C(C=C1)C(O)=O

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCarbonic anhydrase 2Not 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
14309
PubChem Substance
46506059
ChemSpider
8264069
BindingDB
50351172
ChEBI
49644
HET
HGB
PDB Entries
1bv3 / 1f2w / 1ze8 / 2aw1 / 2f14 / 3ibi / 3ibl / 3ibn / 3ibu / 3k34
show 11 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 Solubility52.2 mg/mLALOGPS
logP0.43ALOGPS
logP-0.12ChemAxon
logS-0.81ALOGPS
pKa (Strongest Acidic)3.86ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity35.3 m3·mol-1ChemAxon
Polarizability15.68 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9512
Blood Brain Barrier+0.8998
Caco-2 permeable+0.6906
P-glycoprotein substrateNon-substrate0.8205
P-glycoprotein inhibitor INon-inhibitor0.9889
P-glycoprotein inhibitor IINon-inhibitor1.0
Renal organic cation transporterNon-inhibitor0.9332
CYP450 2C9 substrateNon-substrate0.8373
CYP450 2D6 substrateNon-substrate0.9328
CYP450 3A4 substrateNon-substrate0.8125
CYP450 1A2 substrateNon-inhibitor0.8095
CYP450 2C9 inhibitorNon-inhibitor0.8935
CYP450 2D6 inhibitorNon-inhibitor0.8988
CYP450 2C19 inhibitorNon-inhibitor0.9405
CYP450 3A4 inhibitorNon-inhibitor0.9484
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9732
Ames testNon AMES toxic0.887
CarcinogenicityNon-carcinogens0.5473
BiodegradationReady biodegradable0.57
Rat acute toxicity1.6700 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9708
hERG inhibition (predictor II)Non-inhibitor0.9768
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
Not 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 oxoanionic 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:49644)

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]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 14:46