Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:45:26 UTC
Update Date2022-03-07 02:53:07 UTC
HMDB IDHMDB0031782
Secondary Accession Numbers
  • HMDB31782
Metabolite Identification
Common NameEthiofencarb
DescriptionEthiofencarb, also known as croneton or arylmate, belongs to the class of organic compounds known as phenyl methylcarbamates. These are aromatic compounds containing a methylcarbamic acid esterified with a phenyl group. Based on a literature review a significant number of articles have been published on Ethiofencarb.
Structure
Data?1563862170
Synonyms
ValueSource
2-((Ethylthio)methyl)phenol methylcarbamateChEBI
2-((Ethylthio)methyl)phenyl methylcarbamateChEBI
alpha-(Ethylthio)-O-tolyl methylcarbamateChEBI
alpha-Ethylthio-O-tolyl methylcarbamateChEBI
CronetonChEBI
2-((Ethylthio)methyl)phenol methylcarbamic acidGenerator
2-((Ethylthio)methyl)phenyl methylcarbamic acidGenerator
a-(Ethylthio)-O-tolyl methylcarbamateGenerator
a-(Ethylthio)-O-tolyl methylcarbamic acidGenerator
alpha-(Ethylthio)-O-tolyl methylcarbamic acidGenerator
Α-(ethylthio)-O-tolyl methylcarbamateGenerator
Α-(ethylthio)-O-tolyl methylcarbamic acidGenerator
a-Ethylthio-O-tolyl methylcarbamateGenerator
a-Ethylthio-O-tolyl methylcarbamic acidGenerator
alpha-Ethylthio-O-tolyl methylcarbamic acidGenerator
Α-ethylthio-O-tolyl methylcarbamateGenerator
Α-ethylthio-O-tolyl methylcarbamic acidGenerator
(2-Ethylthiomethyl-phenyl)-N-methylcarbamateHMDB
2-(Ethylthiomethyl)phenyl methylcarbamate, 9ciHMDB
2-Ethyl-mercaptomethyl-phenyl-N-methylcarbamateHMDB
2-Ethylthiomethylphenyl N-methylcarbamateHMDB
2-[(Ethylsulfanyl)methyl]phenyl methylcarbamateHMDB
ArylmateHMDB
BAY-hox-1901HMDB
Carbamic acid, methyl-, 2-(ethylthiomethyl)phenyl esterHMDB
Carbamic acid, methyl-, alpha-(ethylthio)-O-tolyl esterHMDB
Croneton 500HMDB
EthiophencarbeHMDB
KronetoneHMDB
N-Methyl-O-(2-ethylthiomethyl) phenylcarbamateHMDB
Phenol, 2-((ethylthio)methyl)-, methylcarbamateHMDB
Phenol, 2-((ethylthio)methyl)-, methylcarbamate (9ci)HMDB
Phenol, 2-[(ethylthio)methyl]-, methylcarbamateHMDB
KronetonHMDB
Chemical FormulaC11H15NO2S
Average Molecular Weight225.307
Monoisotopic Molecular Weight225.082349419
IUPAC Name1-{2-[(ethylsulfanyl)methyl]phenoxy}-N-methylmethanimidic acid
Traditional Name1-2-[(ethylsulfanyl)methyl]phenoxy-N-methylmethanimidic acid
CAS Registry Number29973-13-5
SMILES
CCSCC1=CC=CC=C1OC(O)=NC
InChI Identifier
InChI=1S/C11H15NO2S/c1-3-15-8-9-6-4-5-7-10(9)14-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13)
InChI KeyHEZNVIYQEUHLNI-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
  • Carbamic acid ester
  • Carbonic acid derivative
  • Thioether
  • Sulfenyl compound
  • Dialkylthioether
  • 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 Descriptors
Ontology
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point33.4 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1.82 mg/mL at 20 °CNot Available
LogP2.04Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.18 g/LALOGPS
logP2.76ALOGPS
logP3.13ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)4.05ChemAxon
pKa (Strongest Basic)2.46ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area41.82 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity63.58 m³·mol⁻¹ChemAxon
Polarizability23.96 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+149.4431661259
DarkChem[M-H]-148.19631661259
DeepCCS[M+H]+149.03430932474
DeepCCS[M-H]-145.54130932474
DeepCCS[M-2H]-182.17830932474
DeepCCS[M+Na]+157.82830932474
AllCCS[M+H]+148.432859911
AllCCS[M+H-H2O]+144.732859911
AllCCS[M+NH4]+151.932859911
AllCCS[M+Na]+152.932859911
AllCCS[M-H]-151.632859911
AllCCS[M+Na-2H]-152.232859911
AllCCS[M+HCOO]-153.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
EthiofencarbCCSCC1=CC=CC=C1OC(O)=NC2695.9Standard polar33892256
EthiofencarbCCSCC1=CC=CC=C1OC(O)=NC1887.9Standard non polar33892256
EthiofencarbCCSCC1=CC=CC=C1OC(O)=NC1840.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Ethiofencarb,1TMS,isomer #1CCSCC1=CC=CC=C1OC(=NC)O[Si](C)(C)C1786.3Semi standard non polar33892256
Ethiofencarb,1TBDMS,isomer #1CCSCC1=CC=CC=C1OC(=NC)O[Si](C)(C)C(C)(C)C2001.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ethiofencarb GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6r-5900000000-a0e811b07807c20dc2262017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethiofencarb GC-MS (1 TMS) - 70eV, Positivesplash10-05d0-9450000000-a60b46f1581a965f90322017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethiofencarb GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Ethiofencarb 45V, Positive-QTOFsplash10-0fri-2900000000-bf3fb5f61e7feada82442021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ethiofencarb 30V, Positive-QTOFsplash10-014i-0900000000-88bea6aea0d489c3f2c62021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ethiofencarb 75V, Positive-QTOFsplash10-0udi-3900000000-46322dfaf2d53e16a49d2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ethiofencarb 15V, Positive-QTOFsplash10-014i-0900000000-29066967c94841f1d9e42021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ethiofencarb 90V, Positive-QTOFsplash10-0udi-4900000000-235640fb18dd10be83162021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ethiofencarb 60V, Positive-QTOFsplash10-0f79-5900000000-1bc801b831d549388ecd2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ethiofencarb 15V, Positive-QTOFsplash10-014i-0900000000-f5a1672c171880c2db042021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethiofencarb 10V, Positive-QTOFsplash10-02di-6930000000-f6673165e1a176b115db2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethiofencarb 20V, Positive-QTOFsplash10-08fr-9600000000-b5a2082ff68df8b1e4e02016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethiofencarb 40V, Positive-QTOFsplash10-0bvi-9200000000-8ab2ca87a079db8a88382016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethiofencarb 10V, Negative-QTOFsplash10-08fr-9310000000-94bc3480b80e350590302016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethiofencarb 20V, Negative-QTOFsplash10-08fr-9300000000-153b9e9dba9bd69218972016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethiofencarb 40V, Negative-QTOFsplash10-0bt9-9200000000-58c7056048f6ab3a59db2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethiofencarb 10V, Positive-QTOFsplash10-056r-0980000000-45a70864a14bdde67c9a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethiofencarb 20V, Positive-QTOFsplash10-0a4i-2900000000-52ac022ae80cc42785d82021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethiofencarb 40V, Positive-QTOFsplash10-0006-9200000000-63473c24d7f7238b1d942021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethiofencarb 10V, Negative-QTOFsplash10-08fr-9120000000-130d83cd4bb2f5f4cc672021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethiofencarb 20V, Negative-QTOFsplash10-0bt9-9000000000-7cddd57379173ec27f5c2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethiofencarb 40V, Negative-QTOFsplash10-08fr-9000000000-f7b8425c2b01328b6cf92021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008455
KNApSAcK IDNot Available
Chemspider ID31991
KEGG Compound IDC18649
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkEthiofencarb
METLIN IDNot Available
PubChem Compound34766
PDB IDNot Available
ChEBI ID38483
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .