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Identification
NameThimerosal
Accession NumberDB02731  (EXPT01342)
TypeSmall Molecule
GroupsExperimental
Description

A topical antiseptic used on skin and mucous membranes. It is also used as a preservative in pharmaceuticals. [PubChem]

Structure
Thumb
Synonyms
SynonymLanguageCode
[(o-carboxyphenyl)thio]ethylmercuryNot AvailableNot Available
2-(ethylmercuri-thio)-benzoic acidNot AvailableNot Available
EMTNot AvailableNot Available
ethylmercurithiosalicylic acidNot AvailableNot Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
Categories
CAS number148-61-8
WeightAverage: 382.83
Monoisotopic: 384.010775858
Chemical FormulaC9H10HgO2S
InChI KeyHXQVQGWHFRNKMS-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
IUPAC Name
[(2-carboxyphenyl)sulfanyl](ethyl)mercury
SMILES
CC[Hg]SC1=CC=CC=C1C(O)=O
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as o-sulfanylbenzoic acids and derivatives. These are benzoic acids (or derivatives) which bear a sulfanyl group (R-SH) attached to the benzene ring at positions 1 and 2, respectively.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentO-sulfanylbenzoic acids and derivatives
Alternative Parents
Substituents
  • O-sulfanylbenzoic acid or derivatives
  • O-sulfanylbenzoic acid
  • Benzoic acid
  • Benzoyl
  • Organic metal salt
  • Sulfenyl compound
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Alkyl mercury compound
  • Organic transition metal salt
  • Organosulfur compound
  • Organooxygen compound
  • Organometallic compound
  • Organomercurial-compound
  • Organic transition metal moeity
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9961
Blood Brain Barrier+0.9615
Caco-2 permeable+0.6586
P-glycoprotein substrateNon-substrate0.7855
P-glycoprotein inhibitor INon-inhibitor0.9463
P-glycoprotein inhibitor IINon-inhibitor0.9897
Renal organic cation transporterNon-inhibitor0.8877
CYP450 2C9 substrateNon-substrate0.739
CYP450 2D6 substrateNon-substrate0.8709
CYP450 3A4 substrateNon-substrate0.7779
CYP450 1A2 substrateNon-inhibitor0.6683
CYP450 2C9 substrateNon-inhibitor0.6653
CYP450 2D6 substrateNon-inhibitor0.8804
CYP450 2C19 substrateNon-inhibitor0.822
CYP450 3A4 substrateNon-inhibitor0.8345
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8352
Ames testNon AMES toxic0.9055
CarcinogenicityNon-carcinogens0.5283
BiodegradationNot ready biodegradable0.6595
Rat acute toxicity2.4796 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9771
hERG inhibition (predictor II)Non-inhibitor0.9656
Pharmacoeconomics
ManufacturersNot Available
Packagers
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility4.63 mg/mLALOGPS
logP2.15ALOGPS
logP2.35ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)3.62ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity48.99 m3·mol-1ChemAxon
Polarizability21.08 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

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

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Succinyl-CoA:3-ketoacid coenzyme A transferase 1, mitochondrial P55809 Details

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. Multi-sensor signal transduction histidine kinase

Kind: protein

Organism: Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099)

Pharmacological action: unknown

Components

Name UniProt ID Details
Multi-sensor signal transduction histidine kinase Q9X180 Details

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

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:18