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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:41:32 UTC

Update Date

2022-11-23 22:29:18 UTC

HMDB ID

HMDB0257033

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Quinalphos

Description

quinalphos, also known as bayrusil, belongs to the class of organic compounds known as quinoxalines. Quinoxalines are compounds containing a quinoxaline moiety, a bicyclic heterocycle made up of a benzene ring fused to a pyrazine ring. Based on a literature review very few articles have been published on quinalphos. This compound has been identified in human blood as reported by (PMID: 31557052 ). Quinalphos is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Quinalphos 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0257033
     RDKit          3D
QUINALPHOS
 34 35  0  0  0  0  0  0  0  0999 V2000
    3.9594    3.4308    0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7854    2.6090   -0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1359    1.2669   -0.4337 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7764    0.4365   -0.9490 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.9752    0.0243   -2.6150 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6420   -1.0285   -0.0854 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3699   -1.9872   -0.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2747   -3.3116   -0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3463    1.3678   -0.7715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8929    0.7767   -0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6134    0.3331   -1.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8268   -0.2532   -1.5030 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3232   -0.3942   -0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5525   -0.9807   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0730   -1.1325    1.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3377   -0.6825    2.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1060   -0.0910    2.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6204    0.0420    0.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4031    0.6268    0.6913 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8805    2.9975   -0.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8513    4.4546   -0.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0048    3.4070    1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9947    2.5974    0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3407    3.0584   -1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4182   -1.6602   -0.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9449   -2.0708   -1.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872   -3.1283    1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3540   -3.8097   -0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1827   -3.9223   -0.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1754    0.4683   -2.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1275   -1.3323   -0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0525   -1.6012    1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7058   -0.7800    3.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5138    0.2692    3.0091 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
  6  7  1  0
  7  8  1  0
  4  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 10  1  0
 18 13  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  8 29  1  0
 11 30  1  0
 14 31  1  0
 15 32  1  0
 16 33  1  0
 17 34  1  0
M  END


  Mrv1572004191602132D          

 19 20  0  0  0  0            999 V2000
    6.3493    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    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
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  8  2  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 14 12  2  0  0  0  0
 15  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17 12  1  0  0  0  0
 18 15  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257033

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOP(=S)(OCC)OC1=NC2=CC=CC=C2N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-12-9-13-10-7-5-6-8-11(10)14-12/h5-9H,3-4H2,1-2H3

> <INCHI_KEY>
JYQUHIFYBATCCY-UHFFFAOYSA-N

> <FORMULA>
C12H15N2O3PS

> <MOLECULAR_WEIGHT>
298.3

> <EXACT_MASS>
298.054100523

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
29.204453385057036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
O,O-diethyl O-quinoxalin-2-yl phosphorothioate

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
3.2955123716666663

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.2109275473973954

> <JCHEM_POLAR_SURFACE_AREA>
53.47000000000001

> <JCHEM_REFRACTIVITY>
77.07040000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
savall

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257033
     RDKit          3D
QUINALPHOS
 34 35  0  0  0  0  0  0  0  0999 V2000
    3.9594    3.4308    0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7854    2.6090   -0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1359    1.2669   -0.4337 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7764    0.4365   -0.9490 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.9752    0.0243   -2.6150 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6420   -1.0285   -0.0854 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3699   -1.9872   -0.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2747   -3.3116   -0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3463    1.3678   -0.7715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8929    0.7767   -0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6134    0.3331   -1.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8268   -0.2532   -1.5030 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3232   -0.3942   -0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5525   -0.9807   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0730   -1.1325    1.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3377   -0.6825    2.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1060   -0.0910    2.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6204    0.0420    0.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4031    0.6268    0.6913 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8805    2.9975   -0.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8513    4.4546   -0.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0048    3.4070    1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9947    2.5974    0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3407    3.0584   -1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4182   -1.6602   -0.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9449   -2.0708   -1.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872   -3.1283    1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3540   -3.8097   -0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1827   -3.9223   -0.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1754    0.4683   -2.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1275   -1.3323   -0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0525   -1.6012    1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7058   -0.7800    3.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5138    0.2692    3.0091 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
  6  7  1  0
  7  8  1  0
  4  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 10  1  0
 18 13  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  8 29  1  0
 11 30  1  0
 14 31  1  0
 15 32  1  0
 16 33  1  0
 17 34  1  0
M  END

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0      11.852   4.826   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.152   7.494   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.312   4.826   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.692   7.494   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       5.335   1.540   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       5.335   4.620   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0       9.542   6.160   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       6.462   6.160   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   18  P   UNK     0       8.002   6.160   0.000  0.00  0.00           P+0
HETATM   19  S   UNK     0       8.002   7.700   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1   15                                                       
CONECT    4    2   16                                                       
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    5   10                                                       
CONECT    8    6   11                                                       
CONECT    9   12   13                                                       
CONECT   10    7   11   13                                                  
CONECT   11    8   10   14                                                  
CONECT   12    9   14   17                                                  
CONECT   13    9   10                                                       
CONECT   14   11   12                                                       
CONECT   15    3   18                                                       
CONECT   16    4   18                                                       
CONECT   17   12   18                                                       
CONECT   18   15   16   17   19                                             
CONECT   19   18                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

COMPND    HMDB0257033
HETATM    1  C1  UNL     1       3.959   3.431   0.239  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.785   2.609  -0.228  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.136   1.267  -0.434  1.00  0.00           O  
HETATM    4  P1  UNL     1       1.776   0.436  -0.949  1.00  0.00           P  
HETATM    5  S1  UNL     1       1.975   0.024  -2.615  1.00  0.00           S  
HETATM    6  O2  UNL     1       1.642  -1.028  -0.085  1.00  0.00           O  
HETATM    7  C3  UNL     1       2.370  -1.987  -0.787  1.00  0.00           C  
HETATM    8  C4  UNL     1       2.275  -3.312  -0.049  1.00  0.00           C  
HETATM    9  O3  UNL     1       0.346   1.368  -0.772  1.00  0.00           O  
HETATM   10  C5  UNL     1      -0.893   0.777  -0.544  1.00  0.00           C  
HETATM   11  C6  UNL     1      -1.613   0.333  -1.635  1.00  0.00           C  
HETATM   12  N1  UNL     1      -2.827  -0.253  -1.503  1.00  0.00           N  
HETATM   13  C7  UNL     1      -3.323  -0.394  -0.239  1.00  0.00           C  
HETATM   14  C8  UNL     1      -4.553  -0.981  -0.019  1.00  0.00           C  
HETATM   15  C9  UNL     1      -5.073  -1.133   1.251  1.00  0.00           C  
HETATM   16  C10 UNL     1      -4.338  -0.682   2.329  1.00  0.00           C  
HETATM   17  C11 UNL     1      -3.106  -0.091   2.157  1.00  0.00           C  
HETATM   18  C12 UNL     1      -2.620   0.042   0.865  1.00  0.00           C  
HETATM   19  N2  UNL     1      -1.403   0.627   0.691  1.00  0.00           N  
HETATM   20  H1  UNL     1       4.881   2.997  -0.211  1.00  0.00           H  
HETATM   21  H2  UNL     1       3.851   4.455  -0.170  1.00  0.00           H  
HETATM   22  H3  UNL     1       4.005   3.407   1.335  1.00  0.00           H  
HETATM   23  H4  UNL     1       1.995   2.597   0.565  1.00  0.00           H  
HETATM   24  H5  UNL     1       2.341   3.058  -1.134  1.00  0.00           H  
HETATM   25  H6  UNL     1       3.418  -1.660  -0.911  1.00  0.00           H  
HETATM   26  H7  UNL     1       1.945  -2.071  -1.818  1.00  0.00           H  
HETATM   27  H8  UNL     1       2.087  -3.128   1.021  1.00  0.00           H  
HETATM   28  H9  UNL     1       1.354  -3.810  -0.445  1.00  0.00           H  
HETATM   29  H10 UNL     1       3.183  -3.922  -0.190  1.00  0.00           H  
HETATM   30  H11 UNL     1      -1.175   0.468  -2.616  1.00  0.00           H  
HETATM   31  H12 UNL     1      -5.127  -1.332  -0.859  1.00  0.00           H  
HETATM   32  H13 UNL     1      -6.053  -1.601   1.400  1.00  0.00           H  
HETATM   33  H14 UNL     1      -4.706  -0.780   3.352  1.00  0.00           H  
HETATM   34  H15 UNL     1      -2.514   0.269   3.009  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3   23   24
CONECT    3    4
CONECT    4    5    5    6    9
CONECT    6    7
CONECT    7    8   25   26
CONECT    8   27   28   29
CONECT    9   10
CONECT   10   11   11   19
CONECT   11   12   30
CONECT   12   13   13
CONECT   13   14   18
CONECT   14   15   15   31
CONECT   15   16   32
CONECT   16   17   17   33
CONECT   17   18   34
CONECT   18   19   19
END

HMDB0257033
     RDKit          3D
QUINALPHOS
 34 35  0  0  0  0  0  0  0  0999 V2000
    3.9594    3.4308    0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7854    2.6090   -0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1359    1.2669   -0.4337 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7764    0.4365   -0.9490 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.9752    0.0243   -2.6150 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6420   -1.0285   -0.0854 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3699   -1.9872   -0.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2747   -3.3116   -0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3463    1.3678   -0.7715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8929    0.7767   -0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6134    0.3331   -1.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8268   -0.2532   -1.5030 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3232   -0.3942   -0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5525   -0.9807   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0730   -1.1325    1.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3377   -0.6825    2.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1060   -0.0910    2.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6204    0.0420    0.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4031    0.6268    0.6913 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8805    2.9975   -0.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8513    4.4546   -0.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0048    3.4070    1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9947    2.5974    0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3407    3.0584   -1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4182   -1.6602   -0.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9449   -2.0708   -1.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872   -3.1283    1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3540   -3.8097   -0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1827   -3.9223   -0.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1754    0.4683   -2.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1275   -1.3323   -0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0525   -1.6012    1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7058   -0.7800    3.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5138    0.2692    3.0091 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
  6  7  1  0
  7  8  1  0
  4  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 10  1  0
 18 13  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  8 29  1  0
 11 30  1  0
 14 31  1  0
 15 32  1  0
 16 33  1  0
 17 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Bayrusil	ChEBI
Diethyl O-(2-quinoxalyl) phosphorothioate	ChEBI
Diethyl O-(quinoxalin-2-yl) thiophosphate	ChEBI
O,O-Diethyl O-quinoxalin-2-yl thiophosphate	ChEBI
Phosphorothioic acid, O,O-diethyl O-(2-quinoxalinyl) ester	ChEBI
Diethyl O-(2-quinoxalyl) phosphorothioic acid	Generator
Diethyl O-(quinoxalin-2-yl) thiophosphoric acid	Generator
O,O-Diethyl O-quinoxalin-2-yl thiophosphoric acid	Generator
Phosphorothioate, O,O-diethyl O-(2-quinoxalinyl) ester	Generator
Diethoxy-quinoxalin-2-yloxy-sulphanylidene-$l^{5}-phosphane	Generator
Bayer 77049	MeSH
Quinalphos	MeSH
Diethylquinalphione	MeSH
Ekalux	MeSH
O,O-Diethyl-O-(quinoxalinyl-(2))thionophosphate	MeSH
O,O-Diethyl-O-(quinoxalyl)phosphorothioate	MeSH

Chemical Formula

C₁₂H₁₅N₂O₃PS

Average Molecular Weight

298.3

Monoisotopic Molecular Weight

298.054100523

IUPAC Name

O,O-diethyl O-quinoxalin-2-yl phosphorothioate

Traditional Name

savall

CAS Registry Number

Not Available

SMILES

CCOP(=S)(OCC)OC1=NC2=CC=CC=C2N=C1

InChI Identifier

InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-12-9-13-10-7-5-6-8-11(10)14-12/h5-9H,3-4H2,1-2H3

InChI Key

JYQUHIFYBATCCY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinoxalines. Quinoxalines are compounds containing a quinoxaline moiety, a bicyclic heterocycle made up of a benzene ring fused to a pyrazine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Benzodiazines

Direct Parent

Quinoxalines

Alternative Parents

Substituents

Quinoxaline
Aryl thiophosphate
Thiophosphate triester
Thiophosphoric acid ester
Pyrazine
Organic thiophosphoric acid or derivatives
Benzenoid
Heteroaromatic compound
Azacycle
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

organic thiophosphate (CHEBI:8712 )
organothiophosphate insecticide (CHEBI:8712 )
Organophosphorus insecticides (C11030 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.51	ALOGPS
logP	3.3	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Basic)	0.21	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	53.47 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	77.07 m³·mol⁻¹	ChemAxon
Polarizability	29.2 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	160.856	30932474
DeepCCS	[M-H]-	158.498	30932474
DeepCCS	[M-2H]-	191.384	30932474
DeepCCS	[M+Na]+	166.949	30932474
AllCCS	[M+H]+	164.1	32859911
AllCCS	[M+H-H2O]+	160.9	32859911
AllCCS	[M+NH4]+	167.0	32859911
AllCCS	[M+Na]+	167.8	32859911
AllCCS	[M-H]-	163.3	32859911
AllCCS	[M+Na-2H]-	163.2	32859911
AllCCS	[M+HCOO]-	163.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
QUINALPHOS	CCOP(=S)(OCC)OC1=NC2=CC=CC=C2N=C1	3006.9	Standard polar	33892256
QUINALPHOS	CCOP(=S)(OCC)OC1=NC2=CC=CC=C2N=C1	2059.8	Standard non polar	33892256
QUINALPHOS	CCOP(=S)(OCC)OC1=NC2=CC=CC=C2N=C1	2050.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Quinalphos GC-MS (Non-derivatized) - 70eV, Positive	splash10-00xu-1490000000-bab655bc60f6278e0b8d	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quinalphos GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quinalphos 10V, Positive-QTOF	splash10-006t-0090000000-efb2bc5b689d1a9e7ab5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quinalphos 20V, Positive-QTOF	splash10-00dl-1190000000-66d49e5b5195799dc24f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quinalphos 40V, Positive-QTOF	splash10-001i-8910000000-1c099bd0e26718293fca	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quinalphos 10V, Negative-QTOF	splash10-0gba-0290000000-1c6d6fadda410e175b7e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quinalphos 20V, Negative-QTOF	splash10-00xu-0590000000-e041c9d49c22bf14b803	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quinalphos 40V, Negative-QTOF	splash10-0006-1890000000-cdcd6adce3bea6f7fbef	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24335

KEGG Compound ID

C11030

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Quinalphos

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

8712

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for Quinalphos (HMDB0257033)

MOL for HMDB0257033 (Quinalphos)

3D MOL for HMDB0257033 (Quinalphos)

3D SDF for HMDB0257033 (Quinalphos)

3D-SDF for HMDB0257033 (Quinalphos)

PDB for HMDB0257033 (Quinalphos)

3D PDB for HMDB0257033 (Quinalphos)

SMILES for HMDB0257033 (Quinalphos)

INCHI for HMDB0257033 (Quinalphos)

Structure for HMDB0257033 (Quinalphos)

3D Structure for HMDB0257033 (Quinalphos)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra