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Showing metabocard for Diethyldithiophosphate (HMDB0061736)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2014-09-22 19:35:47 UTC
Update Date2023-02-21 17:30:27 UTC
HMDB IDHMDB0061736
Secondary Accession Numbers
  • HMDB61736
Metabolite Identification
Common NameDiethyldithiophosphate
DescriptionDiethyldithiophosphate, also known as O,O-diethyl dithiophosphate, potassium salt, is classified as a member of the phosphorodithioic acid O,O-diesters. Phosphorodithioic acid O,O-diesters are organooxygen compounds that contain a phosphorodithioic acid, which is O,O-disubstituted by an organyl group. Diethyl dithiophosphate is considered to be practically insoluble (in water) and acidic. Diethyldithiophosphate is the processor for production of the organophosphate insecticide Terbufos. (ChemoSummarizer)
Structure
Data?1677000627
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0061736 (Diethyldithiophosphate)


  Mrv1652305271900092D          

  9  8  0  0  0  0            999 V2000
    0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
M  END
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3D MOL for HMDB0061736 (Diethyldithiophosphate)

HMDB0061736
     RDKit          3D
Diethyldithiophosphate
 20 19  0  0  0  0  0  0  0  0999 V2000
    3.6673    0.5671   -0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2625    0.7780    0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3213    0.4975   -0.8496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0881    0.0063   -0.0761 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.4609    1.1807    1.1239 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2789   -1.8976    0.7680 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3882   -0.1594   -1.1255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4412   -0.7305   -0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5791    0.2309   -0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9345    1.4903   -0.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3525    0.4257    0.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7263   -0.3483   -1.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0459    0.1648    1.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2217    1.8493    0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7265   -2.7139   -0.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1005   -1.0902    0.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8040   -1.6528   -0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5268   -0.2672   -0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4194    1.2093   -0.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7293    0.4600    0.9040 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  2  0
  4  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  6 15  1  0
  8 16  1  0
  8 17  1  0
  9 18  1  0
  9 19  1  0
  9 20  1  0
M  END
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3D SDF for HMDB0061736 (Diethyldithiophosphate)


  Mrv1652305271900092D          

  9  8  0  0  0  0            999 V2000
    0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061736

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOP(S)(=S)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C4H11O2PS2/c1-3-5-7(8,9)6-4-2/h3-4H2,1-2H3,(H,8,9)

> <INCHI_KEY>
IRDLUHRVLVEUHA-UHFFFAOYSA-N

> <FORMULA>
C4H11O2PS2

> <MOLECULAR_WEIGHT>
186.233

> <EXACT_MASS>
185.993807488

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
17.887438608508212

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
O,O-diethyl sulfanylphosphonothioate

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
2.084884136

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.351399971979859

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
45.0958

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.68e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O,O-diethyl dithiophosphate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0061736 (Diethyldithiophosphate)

HMDB0061736
     RDKit          3D
Diethyldithiophosphate
 20 19  0  0  0  0  0  0  0  0999 V2000
    3.6673    0.5671   -0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2625    0.7780    0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3213    0.4975   -0.8496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0881    0.0063   -0.0761 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.4609    1.1807    1.1239 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2789   -1.8976    0.7680 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3882   -0.1594   -1.1255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4412   -0.7305   -0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5791    0.2309   -0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9345    1.4903   -0.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3525    0.4257    0.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7263   -0.3483   -1.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0459    0.1648    1.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2217    1.8493    0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7265   -2.7139   -0.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1005   -1.0902    0.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8040   -1.6528   -0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5268   -0.2672   -0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4194    1.2093   -0.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7293    0.4600    0.9040 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  2  0
  4  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  6 15  1  0
  8 16  1  0
  8 17  1  0
  9 18  1  0
  9 19  1  0
  9 20  1  0
M  END
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PDB for HMDB0061736 (Diethyldithiophosphate)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0       0.206  -3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.874   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.206  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.874   2.310   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.540  -1.540   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       1.540   1.540   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0       1.540   0.000   0.000  0.00  0.00           P+0
HETATM    8  S   UNK     0       3.080   0.000   0.000  0.00  0.00           S+0
HETATM    9  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    7                                                       
CONECT    7    5    6    8    9                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0061736 (Diethyldithiophosphate)

COMPND    HMDB0061736
HETATM    1  C1  UNL     1       3.667   0.567  -0.378  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.263   0.778   0.152  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.321   0.498  -0.850  1.00  0.00           O  
HETATM    4  P1  UNL     1      -0.088   0.006  -0.076  1.00  0.00           P  
HETATM    5  S1  UNL     1      -0.461   1.181   1.124  1.00  0.00           S  
HETATM    6  S2  UNL     1       0.279  -1.898   0.768  1.00  0.00           S  
HETATM    7  O2  UNL     1      -1.388  -0.159  -1.126  1.00  0.00           O  
HETATM    8  C3  UNL     1      -2.441  -0.731  -0.398  1.00  0.00           C  
HETATM    9  C4  UNL     1      -3.579   0.231  -0.182  1.00  0.00           C  
HETATM   10  H1  UNL     1       3.935   1.490  -0.951  1.00  0.00           H  
HETATM   11  H2  UNL     1       4.353   0.426   0.495  1.00  0.00           H  
HETATM   12  H3  UNL     1       3.726  -0.348  -1.012  1.00  0.00           H  
HETATM   13  H4  UNL     1       2.046   0.165   1.036  1.00  0.00           H  
HETATM   14  H5  UNL     1       2.222   1.849   0.469  1.00  0.00           H  
HETATM   15  H6  UNL     1       0.727  -2.714  -0.301  1.00  0.00           H  
HETATM   16  H7  UNL     1      -2.101  -1.090   0.606  1.00  0.00           H  
HETATM   17  H8  UNL     1      -2.804  -1.653  -0.917  1.00  0.00           H  
HETATM   18  H9  UNL     1      -4.527  -0.267  -0.509  1.00  0.00           H  
HETATM   19  H10 UNL     1      -3.419   1.209  -0.668  1.00  0.00           H  
HETATM   20  H11 UNL     1      -3.729   0.460   0.904  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4
CONECT    4    5    5    6    7
CONECT    6   15
CONECT    7    8
CONECT    8    9   16   17
CONECT    9   18   19   20
END
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SMILES for HMDB0061736 (Diethyldithiophosphate)

CCOP(S)(=S)OCC
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INCHI for HMDB0061736 (Diethyldithiophosphate)

InChI=1S/C4H11O2PS2/c1-3-5-7(8,9)6-4-2/h3-4H2,1-2H3,(H,8,9)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Diethyldithiophosphoric acidGenerator
O,O-Diethyl dithiophosphate, ammonium saltHMDB
O,O-Diethyl dithiophosphate, calcium saltHMDB
O,O-Diethyl dithiophosphate, potassium saltHMDB
O,O-Diethyl dithiophosphate, sodium saltHMDB
O,O-Diethyl dithiophosphateHMDB
O,O-Diethyl dithiophosphate, lead saltHMDB
O,O-Diethyl sulfanylphosphonothioic acidGenerator
O,O-Diethyl sulphanylphosphonothioateGenerator
O,O-Diethyl sulphanylphosphonothioic acidGenerator
Diethyl dithiophosphoric acidGenerator
Chemical FormulaC4H11O2PS2
Average Molecular Weight186.233
Monoisotopic Molecular Weight185.993807488
IUPAC NameO,O-diethyl sulfanylphosphonothioate
Traditional NameO,O-diethyl dithiophosphate
CAS Registry NumberNot Available
SMILES
CCOP(S)(=S)OCC
InChI Identifier
InChI=1S/C4H11O2PS2/c1-3-5-7(8,9)6-4-2/h3-4H2,1-2H3,(H,8,9)
InChI KeyIRDLUHRVLVEUHA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phosphorodithioic acid o,o-diesters. These are organooxygen compounds that contain a phosphorodithioic acid, which is O,O-disubstituted by an organyl group.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic dithiophosphoric acids and derivatives
Sub ClassDithiophosphate O-esters
Direct ParentPhosphorodithioic acid O,O-diesters
Alternative Parents
Substituents
  • Phosphorodithioic acid o,o-diester
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial application
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
logP2.59ALOGPS
logP2.08ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)1.35ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity45.1 m³·mol⁻¹ChemAxon
Polarizability17.89 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+137.80131661259
DarkChem[M-H]-133.16931661259
DeepCCS[M+H]+132.51430932474
DeepCCS[M-H]-130.35230932474
DeepCCS[M-2H]-166.38830932474
DeepCCS[M+Na]+141.19630932474
AllCCS[M+H]+130.732859911
AllCCS[M+H-H2O]+127.432859911
AllCCS[M+NH4]+133.932859911
AllCCS[M+Na]+134.832859911
AllCCS[M-H]-141.432859911
AllCCS[M+Na-2H]-144.232859911
AllCCS[M+HCOO]-147.432859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.3.79 minutes32390414
Predicted by Siyang on May 30, 202212.4689 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.09 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1442.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid387.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid124.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid229.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid77.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid418.5 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid422.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)116.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid864.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid339.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1180.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid299.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid285.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate444.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA366.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water93.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
DiethyldithiophosphateCCOP(S)(=S)OCC1868.7Standard polar33892256
DiethyldithiophosphateCCOP(S)(=S)OCC1263.5Standard non polar33892256
DiethyldithiophosphateCCOP(S)(=S)OCC1250.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Diethyldithiophosphate,1TMS,isomer #1CCOP(=S)(OCC)S[Si](C)(C)C1424.4Semi standard non polar33892256
Diethyldithiophosphate,1TMS,isomer #1CCOP(=S)(OCC)S[Si](C)(C)C1409.6Standard non polar33892256
Diethyldithiophosphate,1TMS,isomer #1CCOP(=S)(OCC)S[Si](C)(C)C1691.0Standard polar33892256
Diethyldithiophosphate,1TBDMS,isomer #1CCOP(=S)(OCC)S[Si](C)(C)C(C)(C)C1642.5Semi standard non polar33892256
Diethyldithiophosphate,1TBDMS,isomer #1CCOP(=S)(OCC)S[Si](C)(C)C(C)(C)C1656.9Standard non polar33892256
Diethyldithiophosphate,1TBDMS,isomer #1CCOP(=S)(OCC)S[Si](C)(C)C(C)(C)C1826.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Diethyldithiophosphate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-1900000000-caf9ba5b18e2a01671ee2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Diethyldithiophosphate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Diethyldithiophosphate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-002k-9700000000-773e5d2678d7272578252014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyldithiophosphate 10V, Positive-QTOFsplash10-000i-1900000000-2c02d4b0bc00b0894a9d2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyldithiophosphate 20V, Positive-QTOFsplash10-0a5i-2900000000-7e365c9495b668fb753f2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyldithiophosphate 40V, Positive-QTOFsplash10-00al-5900000000-11400c6764a415a247762016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyldithiophosphate 10V, Negative-QTOFsplash10-053r-0900000000-3c367df8ae85f24c4bcf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyldithiophosphate 20V, Negative-QTOFsplash10-0c0r-0900000000-8dad84388ff3a8005a4d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyldithiophosphate 40V, Negative-QTOFsplash10-03di-1900000000-7259b969e41aabaff30a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyldithiophosphate 10V, Negative-QTOFsplash10-001i-0900000000-5582a7892045f2f376ec2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyldithiophosphate 20V, Negative-QTOFsplash10-001i-0900000000-8fbd6a75802715c10ee52021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyldithiophosphate 40V, Negative-QTOFsplash10-03di-0900000000-340f549b8601f57624f52021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyldithiophosphate 10V, Positive-QTOFsplash10-0a4i-0900000000-a05929308aa4d10f072b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyldithiophosphate 20V, Positive-QTOFsplash10-0ac0-0900000000-4897268c689e28cc488e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyldithiophosphate 40V, Positive-QTOFsplash10-00di-2900000000-82040d304427bc4e1eeb2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView

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 Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected and Quantified0.0000546 (0.0000486-0.0000668) umol/mmol creatinineAdult (>18 years old)Not SpecifiedNormal
    • National Health a...
 details
UrineDetected and Quantified0.0000600 (0.0000486-0.0000850) umol/mmol creatinineChildren (1-13 years old)Not SpecifiedNormal
    • National Health a...
 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDiethyl dithiophosphoric acid
METLIN IDNot Available
PubChem Compound9274
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDMDB00029803
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available