Mercuric iodide

Identification

Name
Mercuric iodide
Accession Number
DB04445  (EXPT01740, DB11214)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
  • Hydrargyrum bijodatum
  • Mercuric iodide red
  • Mercuric iodide, red
  • Mercury Diiodide
  • Red mercuric iodide
Categories
UNII
R03O05RB0P
CAS number
7774-29-0
Weight
Average: 454.4
Monoisotopic: 455.779562444
Chemical Formula
HgI2
InChI Key
YFDLHELOZYVNJE-UHFFFAOYSA-L
InChI
InChI=1S/Hg.2HI/h;2*1H/q+2;;/p-2
IUPAC Name
diiodomercury
SMILES
I[Hg]I

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UBile salt sulfotransferaseNot 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
24485
PubChem Substance
46505328
ChemSpider
22893
ChEBI
49659
ChEMBL
CHEMBL1233307
HET
HGI
PDB Entries
1j99

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
logP1.17ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity26.68 m3·mol-1ChemAxon
Polarizability13.13 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9671
Blood Brain Barrier+0.9752
Caco-2 permeable+0.6116
P-glycoprotein substrateNon-substrate0.8971
P-glycoprotein inhibitor INon-inhibitor0.9694
P-glycoprotein inhibitor IINon-inhibitor0.9941
Renal organic cation transporterNon-inhibitor0.9286
CYP450 2C9 substrateNon-substrate0.8156
CYP450 2D6 substrateNon-substrate0.7951
CYP450 3A4 substrateNon-substrate0.7696
CYP450 1A2 substrateNon-inhibitor0.5774
CYP450 2C9 inhibitorNon-inhibitor0.7584
CYP450 2D6 inhibitorNon-inhibitor0.8758
CYP450 2C19 inhibitorNon-inhibitor0.802
CYP450 3A4 inhibitorNon-inhibitor0.9088
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9107
Ames testNon AMES toxic0.7605
CarcinogenicityCarcinogens 0.7208
BiodegradationNot ready biodegradable0.7807
Rat acute toxicity3.0732 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9345
hERG inhibition (predictor II)Non-inhibitor0.9643
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 inorganic compounds known as transition metal iodides. These are inorganic compounds in which the largest halogen atom is Iodine, and the heaviest metal atom is a transition metal.
Kingdom
Inorganic compounds
Super Class
Mixed metal/non-metal compounds
Class
Transition metal salts
Sub Class
Transition metal iodides
Direct Parent
Transition metal iodides
Alternative Parents
Inorganic salts / Inorganic mercury compounds
Substituents
Transition metal iodide / Inorganic salt / Inorganic mercury compound
Molecular Framework
Not Available
External Descriptors
mercury coordination entity (CHEBI:49659)

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Sulfotransferase activity
Specific Function
Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfonation of steroids and bile acids in the liver and adrenal glands.
Gene Name
SULT2A1
Uniprot ID
Q06520
Uniprot Name
Bile salt sulfotransferase
Molecular Weight
33779.57 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 October 02, 2017 05:34