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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
Predicted Chromatographic Properties
Spectra
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