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targets (2)
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Identification
Name Thimerosal
Accession Number DB02731 (EXPT01342)
Type small molecule
Groups experimental
Description

A topical antiseptic used on skin and mucous membranes. It is also used as a preservative in pharmaceuticals. [PubChem]
Structure Thumb
Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure
Synonyms
[(o-carboxyphenyl)thio]ethylmercury
2-(ethylmercuri-thio)-benzoic acid
EMT
ethylmercurithiosalicylic acid
Salts Not Available
Brand names Not Available
Brand mixtures Not Available
Categories
  • Antiseptic Agents
  • Preservatives, Pharmaceutical
CAS number 148-61-8
Weight Average: 382.83
Monoisotopic: 384.010775858
Chemical Formula C9H10HgO2S
InChI Key InChIKey=HXQVQGWHFRNKMS-UHFFFAOYSA-M
InChI
InChI=1S/C7H6O2S.C2H5.Hg/c8-7(9)5-3-1-2-4-6(5)10;1-2;/h1-4,10H,(H,8,9);1H2,2H3;/q;;+1/p-1
Plain Text
IUPAC Name
2-[(ethylmercurio)sulfanyl]benzoic acid
SMILES
CC[Hg]SC1=CC=CC=C1C(O)=O
Plain Text
Mass Spec Not Available
Taxonomy
Kingdom Not Available
Classes Not Available
Substructures Not Available
Pharmacology
Indication Not Available
Pharmacodynamics Not Available
Mechanism of action Not Available
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
Pharmacoeconomics
Manufacturers Not Available
Packagers
Dosage forms Not Available
Prices Not Available
Patents Not Available
Properties
State solid
Experimental Properties Not Available
Predicted Properties
Property Value Source
water solubility 4.63e+00 g/l ALOGPS
logP 2.15 ALOGPS
logP 2.35 ChemAxon
logS -1.9 ALOGPS
pKa (strongest acidic) 3.62 ChemAxon
physiological charge -1 ChemAxon
hydrogen acceptor count 2 ChemAxon
hydrogen donor count 1 ChemAxon
polar surface area 37.3 ChemAxon
rotatable bond count 4 ChemAxon
refractivity 48.99 ChemAxon
polarizability 21.08 ChemAxon
References
Synthesis Reference Not Available
General Reference Not Available
External Links
Resource Link
PubChem Compound 67361 Link_out
PubChem Substance 46506518 Link_out
ChemSpider 60691 Link_out
ChEBI 33214 Link_out
ChEMBL 33214 Link_out
HET EMT Link_out
ATC Codes Not Available
AHFS Codes Not Available
PDB Entries
FDA label Not Available
MSDS Not Available
Interactions
Drug Interactions Not Available
Food Interactions Not Available
Targets

1. Succinyl-CoA:3-ketoacid-coenzyme A transferase 1, mitochondrial

Pharmacological action: unknown

Key enzyme for ketone body catabolism. Transfers the CoA moiety from succinate to acetoacetate. Formation of the enzyme-CoA intermediate proceeds via an unstable anhydride species formed between the carboxylate groups of the enzyme and substrate

Organism class: human
UniProt ID: P55809 Link_out
Gene: OXCT1 Link_out
Protein Sequence: FASTA
Gene Sequence: FASTA
SNPs: SNPJam Report Link_out

References:
  1. 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

2. Sensor protein

Pharmacological action: unknown

ATP + protein L-histidine = ADP + protein N- phospho-L-histidine

Organism class: bacterial
UniProt ID: Q9X180 Link_out
Gene: TM_1359
Protein Sequence: FASTA
Gene Sequence: FASTA
SNPs: SNPJam Report Link_out

References:
  1. 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
Comments
Drug created on June 13, 2005 07:24 / Updated on February 08, 2013 16:21