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Showing metabocard for Ethoprophos (HMDB0252020)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 09:41:44 UTC
Update Date2021-09-26 23:04:22 UTC
HMDB IDHMDB0252020
Secondary Accession NumbersNone
Metabolite Identification
Common NameEthoprophos
DescriptionEthoprop, also known as mocap, belongs to the class of organic compounds known as organothiophosphorus compounds. These are organic derivatives of thiophosphonic acid, thiophosphoric acid, dithiophosphoric acid, or phosphorotrithioic acid, or derivatives thereof. Thiophosphonic acid, dithiophosphoric acid, thiophosphoric acid, and phosphorotrithioic acid are thiophosphorus compounds with the formula OP(O)(=S), OP(S)(=S)O, OP(O)(=S)O, and OP(=S)(S)S, respectively. Based on a literature review very few articles have been published on Ethoprop. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ethoprophos is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ethoprophos 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0252020 (Ethoprophos)


  Mrv1652307282022152D          

 13 12  0  0  0  0            999 V2000
    3.5014    0.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9046    1.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    1.6990    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3077    1.4289    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.0377    0.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5778    2.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0377    2.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3077    3.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0873    1.1589    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7109    1.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4905    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1141    1.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0252020 (Ethoprophos)

HMDB0252020
     RDKit          3D
Ethoprophos
 32 31  0  0  0  0  0  0  0  0999 V2000
    4.4875   -1.5613    0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8668   -0.7017   -0.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2529    0.4965    0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7723    0.9720   -0.9043 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0900    0.5198    0.3093 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.4253    1.0207    1.7066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1967    1.4355   -0.2530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7170    2.7482   -0.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7087    3.7730    0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2774   -1.5183    0.4351 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7996   -2.0538   -0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0072   -1.5345    0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2778   -2.1967   -0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4953   -2.6246    0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8769   -1.4283    1.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5165   -1.1491    0.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6106   -0.3389   -1.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0411   -1.2593   -1.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9999    0.2252    1.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9878    1.3156    0.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4407    2.9684   -1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2128    2.9064    0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4441    4.1664    1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6595    4.6600   -0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7079    3.3169    0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8432   -1.8522   -1.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8314   -3.1690   -0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8410   -1.6726    1.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0810   -0.4563    0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1038   -1.7502    0.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2722   -3.2826    0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4264   -1.9754   -1.1484 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
  9 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 13 32  1  0
M  END
Download

3D SDF for HMDB0252020 (Ethoprophos)


  Mrv1652307282022152D          

 13 12  0  0  0  0            999 V2000
    3.5014    0.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9046    1.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    1.6990    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3077    1.4289    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.0377    0.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5778    2.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0377    2.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3077    3.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0873    1.1589    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7109    1.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4905    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1141    1.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252020

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCSP(=O)(OCC)SCCC

> <INCHI_IDENTIFIER>
InChI=1S/C8H19O2PS2/c1-4-7-12-11(9,10-6-3)13-8-5-2/h4-8H2,1-3H3

> <INCHI_KEY>
VJYFKVYYMZPMAB-UHFFFAOYSA-N

> <FORMULA>
C8H19O2PS2

> <MOLECULAR_WEIGHT>
242.339

> <EXACT_MASS>
242.056407744

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
25.72347118023019

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl bis(propylsulfanyl)phosphinate

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
3.219135164666667

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.392928422721731

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
64.39040000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mocap

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0252020 (Ethoprophos)

HMDB0252020
     RDKit          3D
Ethoprophos
 32 31  0  0  0  0  0  0  0  0999 V2000
    4.4875   -1.5613    0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8668   -0.7017   -0.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2529    0.4965    0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7723    0.9720   -0.9043 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0900    0.5198    0.3093 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.4253    1.0207    1.7066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1967    1.4355   -0.2530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7170    2.7482   -0.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7087    3.7730    0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2774   -1.5183    0.4351 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7996   -2.0538   -0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0072   -1.5345    0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2778   -2.1967   -0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4953   -2.6246    0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8769   -1.4283    1.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5165   -1.1491    0.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6106   -0.3389   -1.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0411   -1.2593   -1.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9999    0.2252    1.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9878    1.3156    0.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4407    2.9684   -1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2128    2.9064    0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4441    4.1664    1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6595    4.6600   -0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7079    3.3169    0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8432   -1.8522   -1.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8314   -3.1690   -0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8410   -1.6726    1.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0810   -0.4563    0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1038   -1.7502    0.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2722   -3.2826    0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4264   -1.9754   -1.1484 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
  9 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 13 32  1  0
M  END
Download

PDB for HMDB0252020 (Ethoprophos)

HEADER    PROTEIN                                 28-JUL-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-JUL-20         0                                  
HETATM    1  C   UNK     0       6.536   1.659   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.700   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.155   2.163   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0      10.319   3.171   0.000  0.00  0.00           S+0
HETATM    5  P   UNK     0      11.774   2.667   0.000  0.00  0.00           P+0
HETATM    6  O   UNK     0      11.270   1.212   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      12.279   4.123   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      11.270   5.287   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.774   6.742   0.000  0.00  0.00           C+0
HETATM   10  S   UNK     0      13.230   2.163   0.000  0.00  0.00           S+0
HETATM   11  C   UNK     0      14.394   3.171   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.849   2.667   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.013   3.675   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7   10                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    5   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
Download

3D PDB for HMDB0252020 (Ethoprophos)

COMPND    HMDB0252020
HETATM    1  C1  UNL     1       4.488  -1.561   0.447  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.867  -0.702  -0.648  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.253   0.497   0.040  1.00  0.00           C  
HETATM    4  S1  UNL     1       1.772   0.972  -0.904  1.00  0.00           S  
HETATM    5  P1  UNL     1       0.090   0.520   0.309  1.00  0.00           P  
HETATM    6  O1  UNL     1       0.425   1.021   1.707  1.00  0.00           O  
HETATM    7  O2  UNL     1      -1.197   1.436  -0.253  1.00  0.00           O  
HETATM    8  C4  UNL     1      -0.717   2.748  -0.399  1.00  0.00           C  
HETATM    9  C5  UNL     1      -1.709   3.773   0.091  1.00  0.00           C  
HETATM   10  S2  UNL     1      -0.277  -1.518   0.435  1.00  0.00           S  
HETATM   11  C6  UNL     1      -1.800  -2.054  -0.353  1.00  0.00           C  
HETATM   12  C7  UNL     1      -3.007  -1.534   0.381  1.00  0.00           C  
HETATM   13  C8  UNL     1      -4.278  -2.197  -0.082  1.00  0.00           C  
HETATM   14  H1  UNL     1       4.495  -2.625   0.166  1.00  0.00           H  
HETATM   15  H2  UNL     1       3.877  -1.428   1.375  1.00  0.00           H  
HETATM   16  H3  UNL     1       5.517  -1.149   0.599  1.00  0.00           H  
HETATM   17  H4  UNL     1       4.611  -0.339  -1.373  1.00  0.00           H  
HETATM   18  H5  UNL     1       3.041  -1.259  -1.152  1.00  0.00           H  
HETATM   19  H6  UNL     1       3.000   0.225   1.093  1.00  0.00           H  
HETATM   20  H7  UNL     1       3.988   1.316   0.110  1.00  0.00           H  
HETATM   21  H8  UNL     1      -0.441   2.968  -1.440  1.00  0.00           H  
HETATM   22  H9  UNL     1       0.213   2.906   0.205  1.00  0.00           H  
HETATM   23  H10 UNL     1      -1.444   4.166   1.105  1.00  0.00           H  
HETATM   24  H11 UNL     1      -1.659   4.660  -0.582  1.00  0.00           H  
HETATM   25  H12 UNL     1      -2.708   3.317   0.128  1.00  0.00           H  
HETATM   26  H13 UNL     1      -1.843  -1.852  -1.434  1.00  0.00           H  
HETATM   27  H14 UNL     1      -1.831  -3.169  -0.249  1.00  0.00           H  
HETATM   28  H15 UNL     1      -2.841  -1.673   1.463  1.00  0.00           H  
HETATM   29  H16 UNL     1      -3.081  -0.456   0.180  1.00  0.00           H  
HETATM   30  H17 UNL     1      -5.104  -1.750   0.522  1.00  0.00           H  
HETATM   31  H18 UNL     1      -4.272  -3.283   0.092  1.00  0.00           H  
HETATM   32  H19 UNL     1      -4.426  -1.975  -1.148  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4   19   20
CONECT    4    5
CONECT    5    6    6    7   10
CONECT    7    8
CONECT    8    9   21   22
CONECT    9   23   24   25
CONECT   10   11
CONECT   11   12   26   27
CONECT   12   13   28   29
CONECT   13   30   31   32
END
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SMILES for HMDB0252020 (Ethoprophos)

CCCSP(=O)(OCC)SCCC
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INCHI for HMDB0252020 (Ethoprophos)

InChI=1S/C8H19O2PS2/c1-4-7-12-11(9,10-6-3)13-8-5-2/h4-8H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
O-Ethyl S,S-dipropyl dithiophosphateChEBI
Phosphorodithioic acid, O-ethyl S,S-dipropyl esterChEBI
O-Ethyl S,S-dipropyl dithiophosphoric acidGenerator
Phosphorodithioate, O-ethyl S,S-dipropyl esterGenerator
MocapMeSH
Chemical FormulaC8H19O2PS2
Average Molecular Weight242.339
Monoisotopic Molecular Weight242.056407744
IUPAC Nameethyl bis(propylsulfanyl)phosphinate
Traditional Namemocap
CAS Registry NumberNot Available
SMILES
CCCSP(=O)(OCC)SCCC
InChI Identifier
InChI=1S/C8H19O2PS2/c1-4-7-12-11(9,10-6-3)13-8-5-2/h4-8H2,1-3H3
InChI KeyVJYFKVYYMZPMAB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organothiophosphorus compounds. These are organic derivatives of thiophosphonic acid, thiophosphoric acid, dithiophosphoric acid, or phosphorotrithioic acid, or derivatives thereof. Thiophosphonic acid, dithiophosphoric acid, thiophosphoric acid, and phosphorotrithioic acid are thiophosphorus compounds with the formula OP(O)(=S), OP(S)(=S)O, OP(O)(=S)O, and OP(=S)(S)S, respectively.
KingdomOrganic compounds
Super ClassOrganophosphorus compounds
ClassOrganothiophosphorus compounds
Sub ClassNot Available
Direct ParentOrganothiophosphorus compounds
Alternative Parents
Substituents
  • Sulfenyl compound
  • Organothiophosphorus compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
logP2.86ALOGPS
logP3.22ChemAxon
logS-2.4ALOGPS
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity64.39 m³·mol⁻¹ChemAxon
Polarizability25.72 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
DeepCCS[M+H]+152.43730932474
DeepCCS[M-H]-149.17230932474
DeepCCS[M-2H]-186.02830932474
DeepCCS[M+Na]+161.66430932474
AllCCS[M+H]+152.232859911
AllCCS[M+H-H2O]+149.132859911
AllCCS[M+NH4]+155.032859911
AllCCS[M+Na]+155.932859911
AllCCS[M-H]-153.132859911
AllCCS[M+Na-2H]-154.932859911
AllCCS[M+HCOO]-156.932859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202215.5122 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.29 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1796.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid330.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid143.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid175.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid84.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid451.2 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 Acid460.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)66.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid919.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid376.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1244.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid302.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid274.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate269.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA355.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water33.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
EthoprophosCCCSP(=O)(OCC)SCCC2168.3Standard polar33892256
EthoprophosCCCSP(=O)(OCC)SCCC1580.9Standard non polar33892256
EthoprophosCCCSP(=O)(OCC)SCCC1610.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ethoprophos GC-MS (Non-derivatized) - 70eV, PositiveNot Available2020-08-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethoprophos GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-054o-9710000000-f6129dcf135c0b4d4c2b2014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Ethoprophos LC-ESI-QFT 7V, positive-QTOFsplash10-01bc-0690000000-8681ace6768e1d9f63262020-08-04HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ethoprophos LC-ESI-QFT 14V, positive-QTOFsplash10-00e9-0920000000-81a32023fd3cacfdcfc32020-08-04HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ethoprophos LC-ESI-QFT 21V, positive-QTOFsplash10-001i-1900000000-49bb2e6fed257324d78c2020-08-04HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ethoprophos LC-ESI-QFT 29V, positive-QTOFsplash10-01q9-2900000000-da41148114fe30189cc52020-08-04HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ethoprophos LC-ESI-QFT 36V, positive-QTOFsplash10-03di-2900000000-db020804cf496556e55a2020-08-04HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ethoprophos LC-ESI-QFT 43V, positive-QTOFsplash10-03di-3900000000-a080635f80f4e6f9d75b2020-08-04HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ethoprophos LC-ESI-QFT 58V, positive-QTOFsplash10-03di-8900000000-45f290cd35be0f6206142020-08-04HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ethoprophos LC-ESI-QFT 72V, positive-QTOFsplash10-03di-9300000000-cd17582805e0be99726e2020-08-04HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ethoprophos LC-ESI-QFT 87V, positive-QTOFsplash10-03di-9100000000-c114e9081d6064271a712020-08-04HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ethoprophos 120V, Positive-QTOFsplash10-03di-8900000000-45f290cd35be0f6206142021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ethoprophos 75V, Positive-QTOFsplash10-03di-2900000000-db020804cf496556e55a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ethoprophos 90V, Positive-QTOFsplash10-03di-3900000000-a080635f80f4e6f9d75b2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ethoprophos 15V, Positive-QTOFsplash10-01bc-0690000000-8681ace6768e1d9f63262021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ethoprophos 30V, Positive-QTOFsplash10-00e9-0920000000-81a32023fd3cacfdcfc32021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ethoprophos 60V, Positive-QTOFsplash10-01q9-2900000000-da41148114fe30189cc52021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ethoprophos 45V, Positive-QTOFsplash10-001i-1900000000-49bb2e6fed257324d78c2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethoprophos 10V, Positive-QTOFsplash10-0006-9360000000-9bfb4b54b4af316dddca2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethoprophos 20V, Positive-QTOFsplash10-0006-9320000000-63de6a51b69cfd14f42b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethoprophos 40V, Positive-QTOFsplash10-0006-9000000000-0793ec8eedfcf9ec6ccf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethoprophos 10V, Negative-QTOFsplash10-0297-1950000000-858774a13b8506b539432016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethoprophos 20V, Negative-QTOFsplash10-01tl-6950000000-fc7f5ce664f05ccc7de92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethoprophos 40V, Negative-QTOFsplash10-0udi-1900000000-540dceb73c4f23ce2a612016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethoprophos 10V, Negative-QTOFsplash10-014l-4950000000-ba6e1a2b9a22fff7a92d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethoprophos 20V, Negative-QTOFsplash10-00di-2900000000-f72d452eec4abd9bf86c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethoprophos 40V, Negative-QTOFsplash10-000i-0900000000-5c41d55104296e7323002021-10-12Wishart 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 IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID3173
KEGG Compound IDC18687
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkEthoprophos
METLIN IDNot Available
PubChem Compound3289
PDB IDNot Available
ChEBI ID38665
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 ]