Benzoic acid, 3-amino-, ethyl ester, methanesulfonate (1:1) (CHEM015379)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 04:49:42 UTC
Update Date2016-11-09 01:15:12 UTC
Accession NumberCHEM015379
Identification
Common NameBenzoic acid, 3-amino-, ethyl ester, methanesulfonate (1:1)
ClassSmall Molecule
DescriptionA methanesulfonate salt obtained by reaction of tricaine with one molar equivalent of methanesulfonic acid. Used as an anaesthetic for fish.
Contaminant Sources
  • HPV EPA Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3-Aminobenzoic acid ethyl ester methanesulfonateChEBI
Ethyl m-aminobenzoate methane sulfonateChEBI
Ethyl m-aminobenzoate methanesulfonateChEBI
Ethyl m-aminobenzoate, methanesulfonic acid saltChEBI
FinquelChEBI
Metacaine mesylateChEBI
Metacaine methanesulfonateChEBI
MS-222ChEBI
Tricaine mesilateChEBI
Tricaine mesylateChEBI
Tricaine methane sulfonateChEBI
TS 222ChEBI
Tricaine methanesulfonateKegg
MS 222Kegg
3-Aminobenzoate ethyl ester methanesulfonateGenerator
3-Aminobenzoate ethyl ester methanesulphonateGenerator
3-Aminobenzoic acid ethyl ester methanesulfonic acidGenerator
3-Aminobenzoic acid ethyl ester methanesulphonic acidGenerator
Ethyl m-aminobenzoate methane sulphonateGenerator
Ethyl m-aminobenzoic acid methane sulfonic acidGenerator
Ethyl m-aminobenzoic acid methane sulphonic acidGenerator
Ethyl m-aminobenzoate methanesulphonateGenerator
Ethyl m-aminobenzoic acid methanesulfonic acidGenerator
Ethyl m-aminobenzoic acid methanesulphonic acidGenerator
Ethyl m-aminobenzoate, methanesulfonate saltGenerator
Ethyl m-aminobenzoate, methanesulphonate saltGenerator
Ethyl m-aminobenzoic acid, methanesulfonic acid saltGenerator
Ethyl m-aminobenzoic acid, methanesulphonic acid saltGenerator
Metacaine mesylic acidGenerator
Metacaine methanesulfonic acidGenerator
Metacaine methanesulphonateGenerator
Metacaine methanesulphonic acidGenerator
Tricaine mesilic acidGenerator
Tricaine mesylic acidGenerator
Tricaine methane sulfonic acidGenerator
Tricaine methane sulphonateGenerator
Tricaine methane sulphonic acidGenerator
Tricaine methanesulfonic acidGenerator
Tricaine methanesulphonateGenerator
Tricaine methanesulphonic acidGenerator
(3-Ethoxycarbonylphenyl)azanium;methanesulfonic acidGenerator
(3-Ethoxycarbonylphenyl)azanium;methanesulphonateGenerator
(3-Ethoxycarbonylphenyl)azanium;methanesulphonic acidGenerator
MetacaineMeSH
TricaineMeSH, ChEBI
Tricaine methane sulfonate (CH3SO4)MeSH
Tricaine hydrochlorideMeSH
MS222 CompoundMeSH
Chemical FormulaC10H15NO5S
Average Molecular Mass261.290 g/mol
Monoisotopic Mass261.067 g/mol
CAS Registry Number886-86-2
IUPAC Nameethyl 3-aminobenzoate; methanesulfonic acid
Traditional Namemethanesulfonic acid; tricaine
SMILESCS(O)(=O)=O.CCOC(=O)C1=CC(N)=CC=C1
InChI IdentifierInChI=1S/C9H11NO2.CH4O3S/c1-2-12-9(11)7-4-3-5-8(10)6-7;1-5(2,3)4/h3-6H,2,10H2,1H3;1H3,(H,2,3,4)
InChI KeyFQZJYWMRQDKBQN-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentBenzoic acid esters
Alternative Parents
Substituents
  • Aminobenzoic acid or derivatives
  • Benzoate ester
  • Benzoyl
  • Aniline or substituted anilines
  • Alkanesulfonic acid
  • Sulfonyl
  • Organosulfonic acid
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Amino acid or derivatives
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Primary amine
  • Organic salt
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkNot Available
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility2.5 g/LALOGPS
logP2.12ALOGPS
logP1.5ChemAxon
logS-1.8ALOGPS
pKa (Strongest Basic)2.89ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area52.32 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity47.53 m³·mol⁻¹ChemAxon
Polarizability17.66 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0090000000-0e24b416bc195fcb40efSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0090000000-0e24b416bc195fcb40efSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-0090000000-0e24b416bc195fcb40efSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0090000000-ab5961783b000164d67fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0090000000-ab5961783b000164d67fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-0090000000-ab5961783b000164d67fSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDDB11552
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkTricaine_mesylate
Chemspider IDNot Available
ChEBI ID131331
PubChem Compound ID13454
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=26603557
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=26845304