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Identification
NameEthylmercurithiosalicylic acid
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
[(o-carboxyphenyl)thio]ethylmercury
2-(ethylmercuri-thio)-benzoic acid
2-(ethylmercuriothio)benzoic acid
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International Brands
NameCompany
ElcideNot Available
MerseptylNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNII4071N4J64W
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
Related Articles
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 inhibitorNon-inhibitor0.6653
CYP450 2D6 inhibitorNon-inhibitor0.8804
CYP450 2C19 inhibitorNon-inhibitor0.822
CYP450 3A4 inhibitorNon-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
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
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 ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Protein homodimerization activity
Specific Function:
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.
Gene Name:
OXCT1
Uniprot ID:
P55809
Molecular Weight:
56157.175 Da
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:10592235 ]
Kind
Protein
Organism
Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099)
Pharmacological action
unknown
General Function:
Phosphorelay sensor kinase activity
Specific Function:
Not Available
Gene Name:
Not Available
Uniprot ID:
Q9X180
Molecular Weight:
88728.26 Da
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:10592235 ]
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Drug created on June 13, 2005 07:24 / Updated on August 17, 2016 12:23