Thiamphenicol glycinate hydrochloride (CHEM016901)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 03:47:05 UTC
Update Date2016-11-09 01:15:29 UTC
Accession NumberCHEM016901
Identification
Common NameThiamphenicol glycinate hydrochloride
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Thiamphenicol glycinate hydrochlorideKegg
UrfamycinKegg
Thiamphenicol glycinic acid hydrochlorideGenerator
N-[(1R,2R)-3-[(2-Aminoacetyl)oxy]-1-hydroxy-1-(4-methanesulfonylphenyl)propan-2-yl]-2,2-dichloroethanimidate hydrochlorideGenerator
N-[(1R,2R)-3-[(2-Aminoacetyl)oxy]-1-hydroxy-1-(4-methanesulphonylphenyl)propan-2-yl]-2,2-dichloroethanimidate hydrochlorideGenerator
N-[(1R,2R)-3-[(2-Aminoacetyl)oxy]-1-hydroxy-1-(4-methanesulphonylphenyl)propan-2-yl]-2,2-dichloroethanimidic acid hydrochlorideGenerator
[(2R,3R)-2-[(2,2-Dichloroacetyl)amino]-3-hydroxy-3-(4-methylsulfonylphenyl)propyl] 2-aminoacetic acid;hydrochlorideGenerator
[(2R,3R)-2-[(2,2-Dichloroacetyl)amino]-3-hydroxy-3-(4-methylsulphonylphenyl)propyl] 2-aminoacetate;hydrochlorideGenerator
[(2R,3R)-2-[(2,2-Dichloroacetyl)amino]-3-hydroxy-3-(4-methylsulphonylphenyl)propyl] 2-aminoacetic acid;hydrochlorideGenerator
Chemical FormulaC14H19Cl3N2O6S
Average Molecular Mass449.720 g/mol
Monoisotopic Mass448.003 g/mol
CAS Registry Number2611-61-2
IUPAC NameN-[(1R,2R)-3-[(2-aminoacetyl)oxy]-1-hydroxy-1-(4-methanesulfonylphenyl)propan-2-yl]-2,2-dichloroethanimidic acid hydrochloride
Traditional NameN-[(1R,2R)-3-[(2-aminoacetyl)oxy]-1-hydroxy-1-(4-methanesulfonylphenyl)propan-2-yl]-2,2-dichloroethanimidic acid hydrochloride
SMILESCl.[H][C@@](O)(C1=CC=C(C=C1)S(C)(=O)=O)[C@@]([H])(COC(=O)CN)N=C(O)C(Cl)Cl
InChI IdentifierInChI=1S/C14H18Cl2N2O6S.ClH/c1-25(22,23)9-4-2-8(3-5-9)12(20)10(7-24-11(19)6-17)18-14(21)13(15)16;/h2-5,10,12-13,20H,6-7,17H2,1H3,(H,18,21);1H/t10-,12-;/m1./s1
InChI KeyDKXJDBJNAXSJDH-MHDYBILJSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acid esters
Alternative Parents
Substituents
  • Alpha-amino acid ester
  • Benzenesulfonyl group
  • Monocyclic benzene moiety
  • Benzenoid
  • Sulfonyl
  • Sulfone
  • Carboxamide group
  • Carboxylic acid ester
  • Secondary alcohol
  • Secondary carboxylic acid amide
  • Monocarboxylic acid or derivatives
  • Alcohol
  • Aromatic alcohol
  • Hydrochloride
  • Primary amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Hydrocarbon derivative
  • Primary aliphatic amine
  • Organic oxide
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Amine
  • Organic nitrogen compound
  • Alkyl halide
  • Alkyl chloride
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
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 Solubility0.21 g/LALOGPS
logP0.34ALOGPS
logP-2.2ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)2.2ChemAxon
pKa (Strongest Basic)7.09ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area139.28 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity92.91 m³·mol⁻¹ChemAxon
Polarizability37.7 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000900000-46afeb9d76f49d31b4d3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000900000-46afeb9d76f49d31b4d3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0000900000-46afeb9d76f49d31b4d3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0000900000-0f52b8868ab9e1ceb886Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0000900000-0f52b8868ab9e1ceb886Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-0000900000-0f52b8868ab9e1ceb886Spectrum
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 IDNot Available
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 LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID197006
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available