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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 15:36:07 UTC
Update Date2021-09-26 23:10:53 UTC
HMDB IDHMDB0255760
Secondary Accession NumbersNone
Metabolite Identification
Common NameNoxytiolin
DescriptionNoxytiolin, also known as noxyflex, belongs to the class of organic compounds known as thioureas. These are organic compounds containing the thiourea functional group, a derivative of urea with the general structure (R1(N)R2C(=S)(R3)R4, R1-R4=H, alkyl, aryl), obtained by replacing the carbonyl group of urea with a thiocarbonyl group. Based on a literature review very few articles have been published on Noxytiolin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Noxytiolin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Noxytiolin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
Synonyms
ValueSource
NoxythiolinKegg
NoxyflexKegg
N-Methyl-n''-(hydroxymethyl)thioureaMeSH
NoxitiolinMeSH
Noxyflex-SMeSH
NoxitiolinumMeSH
Noxyflex SMeSH
NoxyflexSMeSH
Chemical FormulaC3H8N2OS
Average Molecular Weight120.17
Monoisotopic Molecular Weight120.03573406
IUPAC Name3-(hydroxymethyl)-1-methylthiourea
Traditional Namenoxytiolin
CAS Registry NumberNot Available
SMILES
CNC(=S)NCO
InChI Identifier
InChI=1S/C3H8N2OS/c1-4-3(7)5-2-6/h6H,2H2,1H3,(H2,4,5,7)
InChI KeyJLMHZVYLAQPMOZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thioureas. These are organic compounds containing the thiourea functional group, a derivative of urea with the general structure (R1(N)R2C(=S)(R3)R4, R1-R4=H, alkyl, aryl), obtained by replacing the carbonyl group of urea with a thiocarbonyl group.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThioureas
Sub ClassNot Available
Direct ParentThioureas
Alternative Parents
Substituents
  • Thiourea
  • Alkanolamine
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-1ALOGPS
logP-0.61ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)13.86ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area44.29 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity32.03 m³·mol⁻¹ChemAxon
Polarizability12.01 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+125.31330932474
DeepCCS[M-H]-123.32430932474
DeepCCS[M-2H]-158.72330932474
DeepCCS[M+Na]+133.35830932474
AllCCS[M+H]+131.032859911
AllCCS[M+H-H2O]+127.032859911
AllCCS[M+NH4]+134.832859911
AllCCS[M+Na]+135.832859911
AllCCS[M-H]-129.832859911
AllCCS[M+Na-2H]-133.932859911
AllCCS[M+HCOO]-138.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
NoxytiolinCNC(=S)NCO2443.9Standard polar33892256
NoxytiolinCNC(=S)NCO1391.8Standard non polar33892256
NoxytiolinCNC(=S)NCO1635.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Noxytiolin,2TMS,isomer #1CN(C(=S)NCO[Si](C)(C)C)[Si](C)(C)C1530.8Semi standard non polar33892256
Noxytiolin,2TMS,isomer #1CN(C(=S)NCO[Si](C)(C)C)[Si](C)(C)C1428.4Standard non polar33892256
Noxytiolin,2TMS,isomer #1CN(C(=S)NCO[Si](C)(C)C)[Si](C)(C)C1987.1Standard polar33892256
Noxytiolin,2TMS,isomer #2CNC(=S)N(CO[Si](C)(C)C)[Si](C)(C)C1460.6Semi standard non polar33892256
Noxytiolin,2TMS,isomer #2CNC(=S)N(CO[Si](C)(C)C)[Si](C)(C)C1458.1Standard non polar33892256
Noxytiolin,2TMS,isomer #2CNC(=S)N(CO[Si](C)(C)C)[Si](C)(C)C1991.8Standard polar33892256
Noxytiolin,2TMS,isomer #3CN(C(=S)N(CO)[Si](C)(C)C)[Si](C)(C)C1437.9Semi standard non polar33892256
Noxytiolin,2TMS,isomer #3CN(C(=S)N(CO)[Si](C)(C)C)[Si](C)(C)C1481.2Standard non polar33892256
Noxytiolin,2TMS,isomer #3CN(C(=S)N(CO)[Si](C)(C)C)[Si](C)(C)C1822.6Standard polar33892256
Noxytiolin,3TMS,isomer #1CN(C(=S)N(CO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1515.4Semi standard non polar33892256
Noxytiolin,3TMS,isomer #1CN(C(=S)N(CO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1565.9Standard non polar33892256
Noxytiolin,3TMS,isomer #1CN(C(=S)N(CO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1643.3Standard polar33892256
Noxytiolin,2TBDMS,isomer #1CN(C(=S)NCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1987.3Semi standard non polar33892256
Noxytiolin,2TBDMS,isomer #1CN(C(=S)NCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1898.8Standard non polar33892256
Noxytiolin,2TBDMS,isomer #1CN(C(=S)NCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2153.5Standard polar33892256
Noxytiolin,2TBDMS,isomer #2CNC(=S)N(CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1928.6Semi standard non polar33892256
Noxytiolin,2TBDMS,isomer #2CNC(=S)N(CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1896.0Standard non polar33892256
Noxytiolin,2TBDMS,isomer #2CNC(=S)N(CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2145.7Standard polar33892256
Noxytiolin,2TBDMS,isomer #3CN(C(=S)N(CO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1906.5Semi standard non polar33892256
Noxytiolin,2TBDMS,isomer #3CN(C(=S)N(CO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1908.1Standard non polar33892256
Noxytiolin,2TBDMS,isomer #3CN(C(=S)N(CO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2020.7Standard polar33892256
Noxytiolin,3TBDMS,isomer #1CN(C(=S)N(CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2216.0Semi standard non polar33892256
Noxytiolin,3TBDMS,isomer #1CN(C(=S)N(CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2202.9Standard non polar33892256
Noxytiolin,3TBDMS,isomer #1CN(C(=S)N(CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2043.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Noxytiolin GC-MS (Non-derivatized) - 70eV, Positivesplash10-003r-9100000000-0de664e30939f0b527852017-08-28Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Noxytiolin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Noxytiolin GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Noxytiolin GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Noxytiolin GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Noxytiolin GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Noxytiolin GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Noxytiolin GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Noxytiolin 10V, Positive-QTOFsplash10-00dl-9500000000-c411d5e561734700b0c42017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Noxytiolin 20V, Positive-QTOFsplash10-0006-9000000000-e3d36e50159a562284c02017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Noxytiolin 40V, Positive-QTOFsplash10-05fr-9000000000-34f74e78020ce89e559d2017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Noxytiolin 10V, Negative-QTOFsplash10-014u-9300000000-56ad33ba95e4e124d01b2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Noxytiolin 20V, Negative-QTOFsplash10-0a4i-9000000000-c6350b95316c55bcd0b82017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Noxytiolin 40V, Negative-QTOFsplash10-0adi-9000000000-65e220943ba7c5314b182017-07-26Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB13838
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID4418329
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNoxytiolin
METLIN IDNot Available
PubChem Compound519136
PDB IDNot Available
ChEBI IDNot Available
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. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]