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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
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
Categories
CAS number148-61-8
WeightAverage: 382.83
Monoisotopic: 384.010775858
Chemical FormulaC9H10HgO2S
InChI KeyInChIKey=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
IUPAC Name
2-[(ethylmercurio)sulfanyl]benzoic acid
SMILES
CC[Hg]SC1=CC=CC=C1C(O)=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassBenzoic Acid and Derivatives
Direct parentBenzoic Acids
Alternative parentsBenzoyl Derivatives; Enolates; Polyamines; Carboxylic Acids; Organomercurial Compounds
Substituentsbenzoyl; enolate; carboxylic acid derivative; polyamine; carboxylic acid; organic transition metal moeity; organometallic compound; organomercurial-compound
Classification descriptionThis compound belongs to the benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
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
Property Value Probability
Human Intestinal Absorption + 0.9961
Blood Brain Barrier + 0.9615
Caco-2 permeable + 0.6586
P-glycoprotein substrate Non-substrate 0.7855
P-glycoprotein inhibitor I Non-inhibitor 0.9463
P-glycoprotein inhibitor II Non-inhibitor 0.9897
Renal organic cation transporter Non-inhibitor 0.8877
CYP450 2C9 substrate Non-substrate 0.739
CYP450 2D6 substrate Non-substrate 0.8709
CYP450 3A4 substrate Non-substrate 0.7779
CYP450 1A2 substrate Non-inhibitor 0.6683
CYP450 2C9 substrate Non-inhibitor 0.6653
CYP450 2D6 substrate Non-inhibitor 0.8804
CYP450 2C19 substrate Non-inhibitor 0.822
CYP450 3A4 substrate Non-inhibitor 0.8345
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8352
Ames test Non AMES toxic 0.9055
Carcinogenicity Non-carcinogens 0.5283
Biodegradation Not ready biodegradable 0.6595
Rat acute toxicity 2.4796 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9771
hERG inhibition (predictor II) Non-inhibitor 0.9656
Pharmacoeconomics
ManufacturersNot Available
Packagers
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility4.63e+00 g/lALOGPS
logP2.15ALOGPS
logP2.35ChemAxon
logS-1.9ALOGPS
pKa (strongest acidic)3.62ChemAxon
physiological charge-1ChemAxon
hydrogen acceptor count2ChemAxon
hydrogen donor count1ChemAxon
polar surface area37.3ChemAxon
rotatable bond count4ChemAxon
refractivity48.99ChemAxon
polarizability21.08ChemAxon
number of rings1ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterYesChemAxon
Veber's ruleYesChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound67361
PubChem Substance46506518
ChemSpider60691
ChEBI33214
ChEMBL
HETEMT
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

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

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