Hmdb loader

Showing metabocard for Thiodiglycol (HMDB0042033)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-13 11:55:08 UTC
Update Date2023-02-21 17:29:06 UTC
HMDB IDHMDB0042033
Secondary Accession Numbers
  • HMDB42033
Metabolite Identification
Common NameThiodiglycol
DescriptionThiodiglycol, also known as thiodiethanol or diethanol sulfide, belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups. Thiodiglycol is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Thiodiglycol.
Structure
Data?1677000546
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0042033 (Thiodiglycol)


  Mrv0541 09131211552D          

  7  6  0  0  0  0            999 V2000
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
M  END
Download

3D MOL for HMDB0042033 (Thiodiglycol)

HMDB0042033
     RDKit          3D
Thiodiglycol
 17 16  0  0  0  0  0  0  0  0999 V2000
    2.1216   -1.1144    0.3012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5042    0.2101    0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2583    1.0480   -0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1833    0.4005   -1.3934 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9940   -0.7245   -0.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0797    0.0080    0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3091   -0.5722   -0.1714 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8778   -1.4869   -0.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    0.5678    1.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1407    0.3178   -0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4762    2.1033   -0.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7457    1.0295    0.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3957   -1.2953    0.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3482   -1.4613   -1.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9740   -0.0744    1.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1310    1.0923   -0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0738   -0.0482    0.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  5 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
M  END
Download

3D SDF for HMDB0042033 (Thiodiglycol)


  Mrv0541 09131211552D          

  7  6  0  0  0  0            999 V2000
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0042033

> <DATABASE_NAME>
hmdb

> <SMILES>
OCCSCCO

> <INCHI_IDENTIFIER>
InChI=1S/C4H10O2S/c5-1-3-7-4-2-6/h5-6H,1-4H2

> <INCHI_KEY>
YODZTKMDCQEPHD-UHFFFAOYSA-N

> <FORMULA>
C4H10O2S

> <MOLECULAR_WEIGHT>
122.186

> <EXACT_MASS>
122.040150254

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
13.34099471498474

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-hydroxyethyl)sulfanyl]ethan-1-ol

> <ALOGPS_LOGP>
-0.65

> <JCHEM_LOGP>
-0.6759953710000001

> <ALOGPS_LOGS>
-0.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.849726184379456

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.243555268238708

> <JCHEM_PKA_STRONGEST_BASIC>
-2.560598405568964

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
31.8827

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.41e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thiodiglycol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0042033 (Thiodiglycol)

HMDB0042033
     RDKit          3D
Thiodiglycol
 17 16  0  0  0  0  0  0  0  0999 V2000
    2.1216   -1.1144    0.3012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5042    0.2101    0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2583    1.0480   -0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1833    0.4005   -1.3934 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9940   -0.7245   -0.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0797    0.0080    0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3091   -0.5722   -0.1714 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8778   -1.4869   -0.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    0.5678    1.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1407    0.3178   -0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4762    2.1033   -0.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7457    1.0295    0.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3957   -1.2953    0.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3482   -1.4613   -1.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9740   -0.0744    1.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1310    1.0923   -0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0738   -0.0482    0.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  5 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
M  END
Download

PDB for HMDB0042033 (Thiodiglycol)

HEADER    PROTEIN                                 13-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-SEP-12         0                                  
HETATM    1  C   UNK     0      -2.310   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.025   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.976   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.691   2.104   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.644   2.104   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       4.358   2.104   0.000  0.00  0.00           O+0
HETATM    7  S   UNK     0       0.357   1.334   0.000  0.00  0.00           S+0
CONECT    1    3    5                                                       
CONECT    2    4    6                                                       
CONECT    3    1    7                                                       
CONECT    4    2    7                                                       
CONECT    5    1                                                            
CONECT    6    2                                                            
CONECT    7    3    4                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
Download

3D PDB for HMDB0042033 (Thiodiglycol)

COMPND    HMDB0042033
HETATM    1  O1  UNL     1       2.122  -1.114   0.301  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.504   0.210   0.075  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.258   1.048  -0.080  1.00  0.00           C  
HETATM    4  S1  UNL     1       0.183   0.401  -1.393  1.00  0.00           S  
HETATM    5  C3  UNL     1      -0.994  -0.725  -0.566  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.080   0.008   0.152  1.00  0.00           C  
HETATM    7  O2  UNL     1      -3.309  -0.572  -0.171  1.00  0.00           O  
HETATM    8  H1  UNL     1       1.878  -1.487  -0.575  1.00  0.00           H  
HETATM    9  H2  UNL     1       2.998   0.568   1.014  1.00  0.00           H  
HETATM   10  H3  UNL     1       3.141   0.318  -0.814  1.00  0.00           H  
HETATM   11  H4  UNL     1       1.476   2.103  -0.290  1.00  0.00           H  
HETATM   12  H5  UNL     1       0.746   1.030   0.915  1.00  0.00           H  
HETATM   13  H6  UNL     1      -0.396  -1.295   0.187  1.00  0.00           H  
HETATM   14  H7  UNL     1      -1.348  -1.461  -1.309  1.00  0.00           H  
HETATM   15  H8  UNL     1      -1.974  -0.074   1.260  1.00  0.00           H  
HETATM   16  H9  UNL     1      -2.131   1.092  -0.088  1.00  0.00           H  
HETATM   17  H10 UNL     1      -4.074  -0.048   0.203  1.00  0.00           H  
CONECT    1    2    8
CONECT    2    3    9   10
CONECT    3    4   11   12
CONECT    4    5
CONECT    5    6   13   14
CONECT    6    7   15   16
CONECT    7   17
END
Download

SMILES for HMDB0042033 (Thiodiglycol)

OCCSCCO
Download

INCHI for HMDB0042033 (Thiodiglycol)

InChI=1S/C4H10O2S/c5-1-3-7-4-2-6/h5-6H,1-4H2
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-[(2-Hydroxyethyl)sulfanyl]ethan-1-olChEBI
3-Thiapentane-1,5-diolChEBI
beta,Beta'-dihydroxydiethyl sulfideChEBI
beta,Beta'-dihydroxyethyl sulfideChEBI
beta-Bis(hydroxyethyl) sulfideChEBI
beta-Hydroxyethyl sulfidChEBI
beta-Hydroxyethyl sulfideChEBI
beta-ThiodiglycolChEBI
Bis(2-hydroxyethyl) sulfideChEBI
Bis(2-hydroxyethyl) sulphideChEBI
Bis(2-hydroxyethyl) thioetherChEBI
Bis(2-hydroxyethyl)sulfideChEBI
Bis(beta-hydroxyethyl) sulfideChEBI
Bis(beta-hydroxyethyl)sulfideChEBI
Bis(hydroxyethyl)sulfideChEBI
Di(2-hydroxyethyl) sulfideChEBI
Diethanol sulfideChEBI
Dihydroxyethyl sulfideChEBI
ThiodiethanolChEBI
Thiodiethylene glycolChEBI
ThiodiglycolumChEBI
TiodiglicolChEBI
TiodiglicoloChEBI
2-[(2-Hydroxyethyl)sulphanyl]ethan-1-olGenerator
b,Beta'-dihydroxydiethyl sulfideGenerator
b,Beta'-dihydroxydiethyl sulphideGenerator
beta,Beta'-dihydroxydiethyl sulphideGenerator
Β,beta'-dihydroxydiethyl sulfideGenerator
Β,beta'-dihydroxydiethyl sulphideGenerator
b,Beta'-dihydroxyethyl sulfideGenerator
b,Beta'-dihydroxyethyl sulphideGenerator
beta,Beta'-dihydroxyethyl sulphideGenerator
Β,beta'-dihydroxyethyl sulfideGenerator
Β,beta'-dihydroxyethyl sulphideGenerator
b-Bis(hydroxyethyl) sulfideGenerator
b-Bis(hydroxyethyl) sulphideGenerator
beta-Bis(hydroxyethyl) sulphideGenerator
Β-bis(hydroxyethyl) sulfideGenerator
Β-bis(hydroxyethyl) sulphideGenerator
b-Hydroxyethyl sulfidGenerator
b-Hydroxyethyl sulphidGenerator
beta-Hydroxyethyl sulphidGenerator
Β-hydroxyethyl sulfidGenerator
Β-hydroxyethyl sulphidGenerator
b-Hydroxyethyl sulfideGenerator
b-Hydroxyethyl sulphideGenerator
beta-Hydroxyethyl sulphideGenerator
Β-hydroxyethyl sulfideGenerator
Β-hydroxyethyl sulphideGenerator
b-ThiodiglycolGenerator
Β-thiodiglycolGenerator
Bis(2-hydroxyethyl)sulphideGenerator
Bis(b-hydroxyethyl) sulfideGenerator
Bis(b-hydroxyethyl) sulphideGenerator
Bis(beta-hydroxyethyl) sulphideGenerator
Bis(β-hydroxyethyl) sulfideGenerator
Bis(β-hydroxyethyl) sulphideGenerator
Bis(b-hydroxyethyl)sulfideGenerator
Bis(b-hydroxyethyl)sulphideGenerator
Bis(beta-hydroxyethyl)sulphideGenerator
Bis(β-hydroxyethyl)sulfideGenerator
Bis(β-hydroxyethyl)sulphideGenerator
Bis(hydroxyethyl)sulphideGenerator
Di(2-hydroxyethyl) sulphideGenerator
Diethanol sulphideGenerator
Dihydroxyethyl sulphideGenerator
2,2'-Thiobis-ethanolHMDB
2,2'-ThiobisethanolHMDB
2,2'-Thiobis[ethanol]HMDB
2,2'-Thiodi-ethanolHMDB
2,2'-ThiodiethanolHMDB
2,2'-ThiodiglycolHMDB
2,2-ThiodiethanolHMDB
Glyecine aHMDB
Kromfax solventHMDB
Kromfax@ solventHMDB
Sulfide, bis(2-hydroxyethyl)HMDB
TedegylHMDB
2,2'-SulfobisethanolHMDB
Chemical FormulaC4H10O2S
Average Molecular Weight122.186
Monoisotopic Molecular Weight122.040150254
IUPAC Name2-[(2-hydroxyethyl)sulfanyl]ethan-1-ol
Traditional Namethiodiglycol
CAS Registry Number111-48-8
SMILES
OCCSCCO
InChI Identifier
InChI=1S/C4H10O2S/c5-1-3-7-4-2-6/h5-6H,1-4H2
InChI KeyYODZTKMDCQEPHD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThioethers
Sub ClassDialkylthioethers
Direct ParentDialkylthioethers
Alternative Parents
Substituents
  • Dialkylthioether
  • Sulfenyl compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-10.2 °CNot Available
Boiling Point282.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1000 mg/mL at 20 °CNot Available
LogP-0.63Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility94.1 g/LALOGPS
logP-0.65ALOGPS
logP-0.68ChemAxon
logS-0.11ALOGPS
pKa (Strongest Acidic)15.24ChemAxon
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity31.88 m³·mol⁻¹ChemAxon
Polarizability13.34 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
DarkChem[M+H]+124.4231661259
DarkChem[M-H]-118.94531661259
DeepCCS[M+H]+128.16930932474
DeepCCS[M-H]-126.27330932474
DeepCCS[M-2H]-161.84930932474
DeepCCS[M+Na]+136.38130932474
AllCCS[M+H]+126.732859911
AllCCS[M+H-H2O]+122.732859911
AllCCS[M+NH4]+130.432859911
AllCCS[M+Na]+131.532859911
AllCCS[M-H]-134.232859911
AllCCS[M+Na-2H]-138.132859911
AllCCS[M+HCOO]-142.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
ThiodiglycolOCCSCCO2363.3Standard polar33892256
ThiodiglycolOCCSCCO1154.1Standard non polar33892256
ThiodiglycolOCCSCCO1200.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Thiodiglycol,1TMS,isomer #1C[Si](C)(C)OCCSCCO1259.1Semi standard non polar33892256
Thiodiglycol,2TMS,isomer #1C[Si](C)(C)OCCSCCO[Si](C)(C)C1428.7Semi standard non polar33892256
Thiodiglycol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCCSCCO1501.0Semi standard non polar33892256
Thiodiglycol,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCCSCCO[Si](C)(C)C(C)(C)C1852.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Thiodiglycol GC-MS (Non-derivatized) - 70eV, Positivesplash10-002e-9000000000-26d44c614b9be5a1c0df2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Thiodiglycol GC-MS (2 TMS) - 70eV, Positivesplash10-00di-9700000000-ec9b591d9d7894e8b6382017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Thiodiglycol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiodiglycol 10V, Positive-QTOFsplash10-00di-5900000000-3ac53d6f904de5ca7f8f2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiodiglycol 20V, Positive-QTOFsplash10-00ba-9400000000-157603b803ea5f9977d82016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiodiglycol 40V, Positive-QTOFsplash10-03di-9000000000-b9b8f016706c54bb27792016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiodiglycol 10V, Negative-QTOFsplash10-00fr-9700000000-27b27de26851817117d62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiodiglycol 20V, Negative-QTOFsplash10-004i-9100000000-dcae47229ce45daa56762016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiodiglycol 40V, Negative-QTOFsplash10-0006-9000000000-c2e630ccd22f6be06a9f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiodiglycol 10V, Positive-QTOFsplash10-01t9-9000000000-f909984c07348bc038042021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiodiglycol 20V, Positive-QTOFsplash10-03dj-9000000000-11e5f1a88a1aa68ebcdf2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiodiglycol 40V, Positive-QTOFsplash10-01ot-9000000000-cbb0af24a9ebb7a99a7f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiodiglycol 10V, Negative-QTOFsplash10-05i0-9100000000-ab8a7884c8c1224e9a872021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiodiglycol 20V, Negative-QTOFsplash10-00di-9000000000-4ca78d5ebe24a89333382021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiodiglycol 40V, Negative-QTOFsplash10-0a4i-9000000000-7e4a9cc2e7a9db94f5a52021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDNot Available
KNApSAcK IDNot Available
Chemspider ID13881956
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkThiodiglycol
METLIN IDNot Available
PubChem Compound5447
PDB IDNot Available
ChEBI ID75184
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1158721
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Riches J, Read RW, Black RM: Analysis of the sulphur mustard metabolites thiodiglycol and thiodiglycol sulphoxide in urine using isotope-dilution gas chromatography-ion trap tandem mass spectrometry. J Chromatogr B Analyt Technol Biomed Life Sci. 2007 Jan 1;845(1):114-20. Epub 2006 Sep 11. [PubMed:16965944 ]
  2. Smith WA, Going JJ: Subgross breast pathology in the twenty-first century. Virchows Arch. 2012 May;460(5):489-95. doi: 10.1007/s00428-012-1226-y. Epub 2012 Mar 30. [PubMed:22460856 ]
  3. Kuvichkina TN, Ermakova IT, Reshetilov AN: [Strain Alcaligenes xylosoxydans subsp. Denitrificans TD2 as a biosensor basis for determination of thiodiglycol]. Mikrobiologiia. 2012 Nov-Dec;81(6):810-1. [PubMed:23610933 ]
  4. Wils ER, Hulst AG, van Laar J: Analysis of thiodiglycol in urine of victims of an alleged attack with mustard gas, Part II. J Anal Toxicol. 1988 Jan-Feb;12(1):15-9. [PubMed:3352237 ]