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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:06:46 UTC

Update Date

2021-09-26 23:01:25 UTC

HMDB ID

HMDB0250137

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Chlorpyrifos oxon

Description

Chlorpyrifos oxon belongs to the class of organic compounds known as polyhalopyridines. These are organic compounds containing a pyridine ring substituted at two or more positions by a halogen atom. Chlorpyrifos oxon is an extremely weak basic (essentially neutral) compound (based on its pKa). Chlorpyrifos oxon is a potentially toxic compound. In females menstrual cycle disturbances, longer pregnancies, spontaneous abortions, stillbirths, and some developmental effects in offspring have been linked to organophosphate pesticide exposure. The glutathione transferase reactions produce products that are, in most cases, of low toxicity. If the compound has entered the eyes, they should be washed with large quantities of isotonic saline or water. This compound has been identified in human blood as reported by (PMID: 31557052 ). Chlorpyrifos oxon is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Chlorpyrifos oxon 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

HMDB0250137
     RDKit          3D
Chlorpyrifos oxon
 29 29  0  0  0  0  0  0  0  0999 V2000
   -1.4611    3.4398    0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3212    2.1457    0.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3154    1.3843    0.2644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8081    0.0482   -0.4912 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.9057    0.5346   -2.0614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3167   -0.6102   -0.1937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1375   -1.9045    0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4363   -2.6984    0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3624   -1.1640   -0.6504 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7420   -0.7925   -0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3510   -0.3456   -1.6151 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6651    0.0315   -1.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4299    0.6078   -2.9986 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3070   -0.0558   -0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9907    0.5304   -0.3563 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6961   -0.5086    0.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3855   -0.8897    0.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5595   -1.5406    2.1280 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3482    3.1217   -1.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4993    3.7744    0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7389    4.2075    0.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8542    2.5176    1.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2238    1.6792    1.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3615   -2.4087   -0.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8327   -1.7374    1.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2793   -3.6465    0.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5906   -3.0127   -0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2885   -2.1423    0.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2299   -0.5653    1.7078 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  1  0
 12 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 10  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  8 28  1  0
 16 29  1  0
M  END

  Mrv0541 08291403392D          

 18 18  0  0  0  0            999 V2000
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.9355    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 P   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
  9  7  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 15  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17  9  1  0  0  0  0
 18 14  2  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
M  END
> <DATABASE_ID>
HMDB0250137

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOP(=O)(OCC)OC1=C(Cl)C=C(Cl)C(Cl)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H11Cl3NO4P/c1-3-15-18(14,16-4-2)17-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3

> <INCHI_KEY>
OTMOUPHCTWPNSL-UHFFFAOYSA-N

> <FORMULA>
C9H11Cl3NO4P

> <MOLECULAR_WEIGHT>
334.521

> <EXACT_MASS>
332.949127478

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
28.383719620325145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
diethyl 3,5,6-trichloropyridin-2-yl phosphate

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
3.894449012333333

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.642406079007518

> <JCHEM_POLAR_SURFACE_AREA>
57.650000000000006

> <JCHEM_REFRACTIVITY>
71.0059

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chloropyrifos oxon

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250137
     RDKit          3D
Chlorpyrifos oxon
 29 29  0  0  0  0  0  0  0  0999 V2000
   -1.4611    3.4398    0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3212    2.1457    0.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3154    1.3843    0.2644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8081    0.0482   -0.4912 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.9057    0.5346   -2.0614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3167   -0.6102   -0.1937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1375   -1.9045    0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4363   -2.6984    0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3624   -1.1640   -0.6504 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7420   -0.7925   -0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3510   -0.3456   -1.6151 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6651    0.0315   -1.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4299    0.6078   -2.9986 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3070   -0.0558   -0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9907    0.5304   -0.3563 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6961   -0.5086    0.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3855   -0.8897    0.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5595   -1.5406    2.1280 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3482    3.1217   -1.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4993    3.7744    0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7389    4.2075    0.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8542    2.5176    1.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2238    1.6792    1.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3615   -2.4087   -0.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8327   -1.7374    1.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2793   -3.6465    0.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5906   -3.0127   -0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2885   -2.1423    0.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2299   -0.5653    1.7078 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  1  0
 12 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 10  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  8 28  1  0
 16 29  1  0
M  END

HEADER    PROTEIN                                 29-AUG-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-AUG-14         0                                  
HETATM    1  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.080  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.310  -1.746   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10 Cl   UNK     0       1.334   3.850   0.000  0.00  0.00          Cl+0
HETATM   11 Cl   UNK     0       4.001  -0.770   0.000  0.00  0.00          Cl+0
HETATM   12 Cl   UNK     0      -1.334   2.310   0.000  0.00  0.00          Cl+0
HETATM   13  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0       0.770  -4.414   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -0.770  -1.746   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   18  P   UNK     0      -0.000  -3.080   0.000  0.00  0.00           P+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1   15                                                       
CONECT    4    2   16                                                       
CONECT    5    6    7                                                       
CONECT    6    5    8   10                                                  
CONECT    7    5    9   11                                                  
CONECT    8    6   12   13                                                  
CONECT    9    7   13   17                                                  
CONECT   10    6                                                            
CONECT   11    7                                                            
CONECT   12    8                                                            
CONECT   13    8    9                                                       
CONECT   14   18                                                            
CONECT   15    3   18                                                       
CONECT   16    4   18                                                       
CONECT   17    9   18                                                       
CONECT   18   14   15   16   17                                             
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

COMPND    HMDB0250137
HETATM    1  C1  UNL     1      -1.461   3.440   0.052  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.321   2.146   0.868  1.00  0.00           C  
HETATM    3  O1  UNL     1      -0.315   1.384   0.264  1.00  0.00           O  
HETATM    4  P1  UNL     1      -0.808   0.048  -0.491  1.00  0.00           P  
HETATM    5  O2  UNL     1      -0.906   0.535  -2.061  1.00  0.00           O  
HETATM    6  O3  UNL     1      -2.317  -0.610  -0.194  1.00  0.00           O  
HETATM    7  C3  UNL     1      -2.138  -1.904   0.290  1.00  0.00           C  
HETATM    8  C4  UNL     1      -3.436  -2.698   0.216  1.00  0.00           C  
HETATM    9  O4  UNL     1       0.362  -1.164  -0.650  1.00  0.00           O  
HETATM   10  C5  UNL     1       1.742  -0.793  -0.511  1.00  0.00           C  
HETATM   11  N1  UNL     1       2.351  -0.346  -1.615  1.00  0.00           N  
HETATM   12  C6  UNL     1       3.665   0.031  -1.552  1.00  0.00           C  
HETATM   13 CL1  UNL     1       4.430   0.608  -2.999  1.00  0.00          CL  
HETATM   14  C7  UNL     1       4.307  -0.056  -0.365  1.00  0.00           C  
HETATM   15 CL2  UNL     1       5.991   0.530  -0.356  1.00  0.00          CL  
HETATM   16  C8  UNL     1       3.696  -0.509   0.745  1.00  0.00           C  
HETATM   17  C9  UNL     1       2.385  -0.890   0.674  1.00  0.00           C  
HETATM   18 CL3  UNL     1       1.560  -1.541   2.128  1.00  0.00          CL  
HETATM   19  H1  UNL     1      -1.348   3.122  -1.053  1.00  0.00           H  
HETATM   20  H2  UNL     1      -2.499   3.774   0.097  1.00  0.00           H  
HETATM   21  H3  UNL     1      -0.739   4.208   0.281  1.00  0.00           H  
HETATM   22  H4  UNL     1      -0.854   2.518   1.842  1.00  0.00           H  
HETATM   23  H5  UNL     1      -2.224   1.679   1.114  1.00  0.00           H  
HETATM   24  H6  UNL     1      -1.362  -2.409  -0.267  1.00  0.00           H  
HETATM   25  H7  UNL     1      -1.833  -1.737   1.365  1.00  0.00           H  
HETATM   26  H8  UNL     1      -3.279  -3.646   0.748  1.00  0.00           H  
HETATM   27  H9  UNL     1      -3.591  -3.013  -0.859  1.00  0.00           H  
HETATM   28  H10 UNL     1      -4.289  -2.142   0.583  1.00  0.00           H  
HETATM   29  H11 UNL     1       4.230  -0.565   1.708  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3   22   23
CONECT    3    4
CONECT    4    5    5    6    9
CONECT    6    7
CONECT    7    8   24   25
CONECT    8   26   27   28
CONECT    9   10
CONECT   10   11   11   17
CONECT   11   12
CONECT   12   13   14   14
CONECT   14   15   16
CONECT   16   17   17   29
CONECT   17   18
END

HMDB0250137
     RDKit          3D
Chlorpyrifos oxon
 29 29  0  0  0  0  0  0  0  0999 V2000
   -1.4611    3.4398    0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3212    2.1457    0.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3154    1.3843    0.2644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8081    0.0482   -0.4912 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.9057    0.5346   -2.0614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3167   -0.6102   -0.1937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1375   -1.9045    0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4363   -2.6984    0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3624   -1.1640   -0.6504 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7420   -0.7925   -0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3510   -0.3456   -1.6151 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6651    0.0315   -1.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4299    0.6078   -2.9986 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3070   -0.0558   -0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9907    0.5304   -0.3563 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6961   -0.5086    0.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3855   -0.8897    0.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5595   -1.5406    2.1280 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3482    3.1217   -1.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4993    3.7744    0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7389    4.2075    0.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8542    2.5176    1.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2238    1.6792    1.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3615   -2.4087   -0.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8327   -1.7374    1.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2793   -3.6465    0.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5906   -3.0127   -0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2885   -2.1423    0.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2299   -0.5653    1.7078 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  1  0
 12 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 10  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  8 28  1  0
 16 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
O,O-Diethyl O-3,5,6-trichloro-2-pyridyl phosphate	MeSH

Chemical Formula

C₉H₁₁Cl₃NO₄P

Average Molecular Weight

334.521

Monoisotopic Molecular Weight

332.949127478

IUPAC Name

diethyl 3,5,6-trichloropyridin-2-yl phosphate

Traditional Name

chloropyrifos oxon

CAS Registry Number

Not Available

SMILES

CCOP(=O)(OCC)OC1=C(Cl)C=C(Cl)C(Cl)=N1

InChI Identifier

InChI=1S/C9H11Cl3NO4P/c1-3-15-18(14,16-4-2)17-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3

InChI Key

OTMOUPHCTWPNSL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as polyhalopyridines. These are organic compounds containing a pyridine ring substituted at two or more positions by a halogen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Halopyridines

Direct Parent

Polyhalopyridines

Alternative Parents

Substituents

Polyhalopyridine
2-halopyridine
Dialkyl phosphate
Aryl chloride
Aryl halide
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organochloride
Organopnictogen compound
Organohalogen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Cellular substructure

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Naturally occurring process

Biological process

Cellular process

Apoptosis (HMDB: HMDB0250137)

Biochemical pathway

Metabolic pathway

Metabolic Pathways (HMDB: HMDB0250137)
Ether lipid metabolism (HMDB: HMDB0250137)
Ether lipid metabolism (HMDB: HMDB0250137)

Biochemical process

Cell cycle (HMDB: HMDB0250137)

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	3.5	ALOGPS
logP	3.89	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	57.65 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	71.01 m³·mol⁻¹	ChemAxon
Polarizability	28.38 Å³	ChemAxon
Number of Rings	1	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]+	165.535	30932474
DeepCCS	[M-H]-	163.177	30932474
DeepCCS	[M-2H]-	196.064	30932474
DeepCCS	[M+Na]+	171.628	30932474
AllCCS	[M+H]+	165.2	32859911
AllCCS	[M+H-H2O]+	162.0	32859911
AllCCS	[M+NH4]+	168.1	32859911
AllCCS	[M+Na]+	168.9	32859911
AllCCS	[M-H]-	160.6	32859911
AllCCS	[M+Na-2H]-	160.9	32859911
AllCCS	[M+HCOO]-	161.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Chlorpyrifos oxon	CCOP(=O)(OCC)OC1=C(Cl)C=C(Cl)C(Cl)=N1	2646.6	Standard polar	33892256
Chlorpyrifos oxon	CCOP(=O)(OCC)OC1=C(Cl)C=C(Cl)C(Cl)=N1	1894.0	Standard non polar	33892256
Chlorpyrifos oxon	CCOP(=O)(OCC)OC1=C(Cl)C=C(Cl)C(Cl)=N1	1883.3	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 - Chlorpyrifos oxon GC-MS (Non-derivatized) - 70eV, Positive	splash10-00ba-3893000000-aef4e97c51a9cd17a918	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chlorpyrifos oxon GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0092-7971000000-1a7443b80bb6e514dd09	2014-10-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorpyrifos oxon 10V, Positive-QTOF	splash10-0560-1119000000-a0e7432a4446be126aac	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorpyrifos oxon 20V, Positive-QTOF	splash10-004i-0092000000-7f824b481574340dab9f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorpyrifos oxon 40V, Positive-QTOF	splash10-004i-9840000000-4be5ae755cba50e951a0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorpyrifos oxon 10V, Negative-QTOF	splash10-0019-1976000000-a3ae5ae31bacd57b7d58	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorpyrifos oxon 20V, Negative-QTOF	splash10-0pvr-2692000000-08cae74185d18c276da3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorpyrifos oxon 40V, Negative-QTOF	splash10-0adj-1890000000-ee915211a354390af1c4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorpyrifos oxon 10V, Positive-QTOF	splash10-0560-0039000000-2b8097b8745917bb63c4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorpyrifos oxon 20V, Positive-QTOF	splash10-004i-0092000000-eaa7737a2a9b70322bbc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorpyrifos oxon 40V, Positive-QTOF	splash10-0aos-0971000000-8e1c3937b4171b9483fb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorpyrifos oxon 10V, Negative-QTOF	splash10-0udi-0169000000-11d11bad371ba525a361	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorpyrifos oxon 20V, Negative-QTOF	splash10-0pb9-1943000000-c21049924342f502e17d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorpyrifos oxon 40V, Negative-QTOF	splash10-0ab9-1910000000-5abb27483e681e5c73ab	2021-10-12	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21804

PDB ID

Not Available

ChEBI ID

Not Available

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 Chlorpyrifos oxon (HMDB0250137)

MOL for HMDB0250137 (Chlorpyrifos oxon)

3D MOL for HMDB0250137 (Chlorpyrifos oxon)

3D SDF for HMDB0250137 (Chlorpyrifos oxon)

3D-SDF for HMDB0250137 (Chlorpyrifos oxon)

PDB for HMDB0250137 (Chlorpyrifos oxon)

3D PDB for HMDB0250137 (Chlorpyrifos oxon)

SMILES for HMDB0250137 (Chlorpyrifos oxon)

INCHI for HMDB0250137 (Chlorpyrifos oxon)

Structure for HMDB0250137 (Chlorpyrifos oxon)

3D Structure for HMDB0250137 (Chlorpyrifos oxon)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra