2-(Ethylsulfonylmethyl)phenyl methylcarbamate (CHEM033509)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 04:13:27 UTC
Update Date2016-11-09 01:20:56 UTC
Accession NumberCHEM033509
Identification
Common Name2-(Ethylsulfonylmethyl)phenyl methylcarbamate
ClassSmall Molecule
DescriptionEthiofencarb metabolite.
Contaminant Sources
  • FooDB Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-(Ethylsulfonylmethyl)phenyl methylcarbamic acidGenerator
2-(Ethylsulphonylmethyl)phenyl methylcarbamateGenerator
2-(Ethylsulphonylmethyl)phenyl methylcarbamic acidGenerator
2-((Ethylsulfonyl)methyl)phenol methylcarbamateHMDB
Croneton sulfoneHMDB
Ethiofencarb-sulfoneHMDB
Phenol, 2-((ethylsulfonyl)methyl)-, methylcarbamateHMDB
1-{2-[(ethanesulfonyl)methyl]phenoxy}-N-methylmethanimidateGenerator
1-{2-[(ethanesulphonyl)methyl]phenoxy}-N-methylmethanimidateGenerator
1-{2-[(ethanesulphonyl)methyl]phenoxy}-N-methylmethanimidic acidGenerator
Chemical FormulaC11H15NO4S
Average Molecular Mass257.306 g/mol
Monoisotopic Mass257.072 g/mol
CAS Registry Number53380-23-7
IUPAC Name2-[(ethanesulfonyl)methyl]phenyl N-methylcarbamate
Traditional Name2-[(ethanesulfonyl)methyl]phenyl N-methylcarbamate
SMILESCCS(=O)(=O)CC1=C(OC(=O)NC)C=CC=C1
InChI IdentifierInChI=1S/C11H15NO4S/c1-3-17(14,15)8-9-6-4-5-7-10(9)16-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13)
InChI KeyIOPTXXRNXCPJGO-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenyl methylcarbamates. These are aromatic compounds containing a methylcarbamic acid esterified with a phenyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenyl methylcarbamates
Direct ParentPhenyl methylcarbamates
Alternative Parents
Substituents
  • Phenyl methylcarbamate
  • Phenoxy compound
  • Sulfone
  • Sulfonyl
  • Carbamic acid ester
  • Carbonic acid derivative
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • 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 Solubility0.69 g/LALOGPS
logP1.15ALOGPS
logP0.58ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)14.77ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.47 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity64.43 m³·mol⁻¹ChemAxon
Polarizability25.71 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-3900000000-348c1b06c29c4be86addSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0pb9-4190000000-2d32c813ecb161dcb8b3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-7930000000-91b6e972459077c303a3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9600000000-1127683ad878f53cf4e0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9240000000-f1567edf8bf07d2cd002Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4l-9220000000-913413c6505ebd595eb3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9200000000-01a9207552e78e3ad5b7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0490000000-ccdbd86c63b4ad3c972eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-2930000000-b51889c13d149b9d2564Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066u-9100000000-9bf74c058d154127605cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052e-6930000000-118caff35594645aefa2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ox-9200000000-b8281c98c7c5a796823fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-3e34e2e0976091a25d61Spectrum
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 IDHMDB0040288
FooDB IDFDB020009
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID106713
ChEBI ID174373
PubChem Compound ID119490
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Al-Samarraie MS, Karinen R, Rognum T, Hasvold I, Opdal Stokke M, Christophersen AS: Lethal poisoning with ethiofencarb and ethanol. J Anal Toxicol. 2009 Sep;33(7):389-92.
2. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.