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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 02:15:29 UTC

Update Date

2021-09-26 22:59:17 UTC

HMDB ID

HMDB0248808

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Azinphosmethyl oxon

Description

Azinphosmethyl oxon belongs to the class of organic compounds known as benzo-1,2,3-triazines. These are organic compounds containing a 1,2,3-triazine ring fused to a benzene ring. Based on a literature review very few articles have been published on Azinphosmethyl oxon. This compound has been identified in human blood as reported by (PMID: 31557052 ). Azinphosmethyl oxon is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Azinphosmethyl 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

HMDB0248808
     RDKit          3D
Azinphosmethyl oxon
 31 32  0  0  0  0  0  0  0  0999 V2000
   -4.3812   -2.0968   -0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0541   -0.8486   -0.7166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3725    0.0921    0.4800 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.0725   -0.2250    1.7895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6152    1.7590    0.2090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8937    1.9426   -0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3281   -0.2289    0.7355 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4306   -0.3520   -0.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9730   -0.5740   -0.4978 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4963   -1.7712   -0.3454 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927   -1.9291   -0.0395 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6236   -0.9053    0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9643   -1.0543    0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7415    0.0718    0.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2468    1.3448    0.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9122    1.4961    0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1260    0.3731   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7815    0.4851   -0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3124    1.6444   -0.4755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9475   -2.8608   -0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0064   -2.1813    0.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4720   -2.2541   -0.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2902    2.9154    0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5448    1.1268    0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8073    1.9085   -1.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8228   -1.1259   -1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4786    0.6105   -1.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3505   -2.0448    0.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7952   -0.0191    0.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8999    2.2174    0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5014    2.4834    0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  3  7  1  0
  7  8  1  0
  8  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
 18  9  1  0
 17 12  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  6 23  1  0
  6 24  1  0
  6 25  1  0
  8 26  1  0
  8 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
 16 31  1  0
M  END


  Mrv1652306031609442D          

 19 20  0  0  0  0            999 V2000
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.4289    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   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    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   -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
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  2  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13  7  1  0  0  0  0
 13 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  2  0  0  0  0
 16  1  1  0  0  0  0
 17  2  1  0  0  0  0
 18 15  2  0  0  0  0
 18 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19  7  1  0  0  0  0
 19 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248808

> <DATABASE_NAME>
hmdb

> <SMILES>
COP(=O)(OC)SCN1N=NC2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N3O4PS/c1-16-18(15,17-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3

> <INCHI_KEY>
NYHRHBKYEVSBHJ-UHFFFAOYSA-N

> <FORMULA>
C10H12N3O4PS

> <MOLECULAR_WEIGHT>
301.26

> <EXACT_MASS>
301.02861405

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
27.50128804065071

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyl {[(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)methyl]sulfanyl}phosphonate

> <ALOGPS_LOGP>
0.88

> <JCHEM_LOGP>
2.354900326666667

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.849241816446692

> <JCHEM_POLAR_SURFACE_AREA>
80.56

> <JCHEM_REFRACTIVITY>
75.6472

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl azinphos O-analog

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248808
     RDKit          3D
Azinphosmethyl oxon
 31 32  0  0  0  0  0  0  0  0999 V2000
   -4.3812   -2.0968   -0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0541   -0.8486   -0.7166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3725    0.0921    0.4800 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.0725   -0.2250    1.7895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6152    1.7590    0.2090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8937    1.9426   -0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3281   -0.2289    0.7355 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4306   -0.3520   -0.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9730   -0.5740   -0.4978 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4963   -1.7712   -0.3454 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927   -1.9291   -0.0395 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6236   -0.9053    0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9643   -1.0543    0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7415    0.0718    0.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2468    1.3448    0.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9122    1.4961    0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1260    0.3731   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7815    0.4851   -0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3124    1.6444   -0.4755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9475   -2.8608   -0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0064   -2.1813    0.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4720   -2.2541   -0.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2902    2.9154    0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5448    1.1268    0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8073    1.9085   -1.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8228   -1.1259   -1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4786    0.6105   -1.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3505   -2.0448    0.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7952   -0.0191    0.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8999    2.2174    0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5014    2.4834    0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  3  7  1  0
  7  8  1  0
  8  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
 18  9  1  0
 17 12  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  6 23  1  0
  6 24  1  0
  6 25  1  0
  8 26  1  0
  8 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
 16 31  1  0
M  END

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002  -2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       4.001  -2.310   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       7.232   1.334   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       9.336   0.770   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       8.772  -1.334   0.000  0.00  0.00           O+0
HETATM   18  P   UNK     0       8.002  -0.000   0.000  0.00  0.00           P+0
HETATM   19  S   UNK     0       6.668  -0.770   0.000  0.00  0.00           S+0
CONECT    1   16                                                            
CONECT    2   17                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    8                                                       
CONECT    6    4    9                                                       
CONECT    7   13   19                                                       
CONECT    8    5    9   10                                                  
CONECT    9    6    8   11                                                  
CONECT   10    8   13   14                                                  
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13    7   10   12                                                  
CONECT   14   10                                                            
CONECT   15   18                                                            
CONECT   16    1   18                                                       
CONECT   17    2   18                                                       
CONECT   18   15   16   17   19                                             
CONECT   19    7   18                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

COMPND    HMDB0248808
HETATM    1  C1  UNL     1      -4.381  -2.097  -0.158  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.054  -0.849  -0.717  1.00  0.00           O  
HETATM    3  P1  UNL     1      -3.372   0.092   0.480  1.00  0.00           P  
HETATM    4  O2  UNL     1      -4.072  -0.225   1.789  1.00  0.00           O  
HETATM    5  O3  UNL     1      -3.615   1.759   0.209  1.00  0.00           O  
HETATM    6  C2  UNL     1      -4.894   1.943  -0.296  1.00  0.00           C  
HETATM    7  S1  UNL     1      -1.328  -0.229   0.736  1.00  0.00           S  
HETATM    8  C3  UNL     1      -0.431  -0.352  -0.830  1.00  0.00           C  
HETATM    9  N1  UNL     1       0.973  -0.574  -0.498  1.00  0.00           N  
HETATM   10  N2  UNL     1       1.496  -1.771  -0.345  1.00  0.00           N  
HETATM   11  N3  UNL     1       2.793  -1.929  -0.039  1.00  0.00           N  
HETATM   12  C4  UNL     1       3.624  -0.905   0.128  1.00  0.00           C  
HETATM   13  C5  UNL     1       4.964  -1.054   0.444  1.00  0.00           C  
HETATM   14  C6  UNL     1       5.741   0.072   0.596  1.00  0.00           C  
HETATM   15  C7  UNL     1       5.247   1.345   0.448  1.00  0.00           C  
HETATM   16  C8  UNL     1       3.912   1.496   0.134  1.00  0.00           C  
HETATM   17  C9  UNL     1       3.126   0.373  -0.021  1.00  0.00           C  
HETATM   18  C10 UNL     1       1.782   0.485  -0.337  1.00  0.00           C  
HETATM   19  O4  UNL     1       1.312   1.644  -0.475  1.00  0.00           O  
HETATM   20  H1  UNL     1      -3.948  -2.861  -0.847  1.00  0.00           H  
HETATM   21  H2  UNL     1      -4.006  -2.181   0.874  1.00  0.00           H  
HETATM   22  H3  UNL     1      -5.472  -2.254  -0.120  1.00  0.00           H  
HETATM   23  H4  UNL     1      -5.290   2.915   0.057  1.00  0.00           H  
HETATM   24  H5  UNL     1      -5.545   1.127   0.089  1.00  0.00           H  
HETATM   25  H6  UNL     1      -4.807   1.908  -1.419  1.00  0.00           H  
HETATM   26  H7  UNL     1      -0.823  -1.126  -1.495  1.00  0.00           H  
HETATM   27  H8  UNL     1      -0.479   0.611  -1.397  1.00  0.00           H  
HETATM   28  H9  UNL     1       5.351  -2.045   0.559  1.00  0.00           H  
HETATM   29  H10 UNL     1       6.795  -0.019   0.844  1.00  0.00           H  
HETATM   30  H11 UNL     1       5.900   2.217   0.578  1.00  0.00           H  
HETATM   31  H12 UNL     1       3.501   2.483   0.013  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3
CONECT    3    4    4    5    7
CONECT    5    6
CONECT    6   23   24   25
CONECT    7    8
CONECT    8    9   26   27
CONECT    9   10   18
CONECT   10   11   11
CONECT   11   12
CONECT   12   13   13   17
CONECT   13   14   28
CONECT   14   15   15   29
CONECT   15   16   30
CONECT   16   17   17   31
CONECT   17   18
CONECT   18   19   19
END

HMDB0248808
     RDKit          3D
Azinphosmethyl oxon
 31 32  0  0  0  0  0  0  0  0999 V2000
   -4.3812   -2.0968   -0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0541   -0.8486   -0.7166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3725    0.0921    0.4800 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.0725   -0.2250    1.7895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6152    1.7590    0.2090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8937    1.9426   -0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3281   -0.2289    0.7355 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4306   -0.3520   -0.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9730   -0.5740   -0.4978 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4963   -1.7712   -0.3454 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927   -1.9291   -0.0395 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6236   -0.9053    0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9643   -1.0543    0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7415    0.0718    0.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2468    1.3448    0.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9122    1.4961    0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1260    0.3731   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7815    0.4851   -0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3124    1.6444   -0.4755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9475   -2.8608   -0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0064   -2.1813    0.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4720   -2.2541   -0.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2902    2.9154    0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5448    1.1268    0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8073    1.9085   -1.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8228   -1.1259   -1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4786    0.6105   -1.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3505   -2.0448    0.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7952   -0.0191    0.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8999    2.2174    0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5014    2.4834    0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  3  7  1  0
  7  8  1  0
  8  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
 18  9  1  0
 17 12  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  6 23  1  0
  6 24  1  0
  6 25  1  0
  8 26  1  0
  8 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
 16 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Dimethyl {[(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)methyl]sulfanyl}phosphonic acid	HMDB
Dimethyl {[(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)methyl]sulphanyl}phosphonate	HMDB
Dimethyl {[(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)methyl]sulphanyl}phosphonic acid	HMDB

Chemical Formula

C₁₀H₁₂N₃O₄PS

Average Molecular Weight

301.26

Monoisotopic Molecular Weight

301.02861405

IUPAC Name

dimethyl {[(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)methyl]sulfanyl}phosphonate

Traditional Name

methyl azinphos O-analog

CAS Registry Number

Not Available

SMILES

COP(=O)(OC)SCN1N=NC2=CC=CC=C2C1=O

InChI Identifier

InChI=1S/C10H12N3O4PS/c1-16-18(15,17-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3

InChI Key

NYHRHBKYEVSBHJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzo-1,2,3-triazines. These are organic compounds containing a 1,2,3-triazine ring fused to a benzene ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzo-1,2,3-triazines

Sub Class

Not Available

Direct Parent

Benzo-1,2,3-triazines

Alternative Parents

Substituents

Benzo-1,2,3-triazine
Triazinone
Triazine
1,2,3-triazine
Benzenoid
Heteroaromatic compound
Lactam
Organothiophosphorus compound
Sulfenyl compound
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	0.88	ALOGPS
logP	2.35	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	80.56 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	75.65 m³·mol⁻¹	ChemAxon
Polarizability	27.5 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]+	156.216	30932474
DeepCCS	[M-H]-	153.858	30932474
DeepCCS	[M-2H]-	187.152	30932474
DeepCCS	[M+Na]+	162.309	30932474
AllCCS	[M+H]+	163.3	32859911
AllCCS	[M+H-H2O]+	160.0	32859911
AllCCS	[M+NH4]+	166.4	32859911
AllCCS	[M+Na]+	167.3	32859911
AllCCS	[M-H]-	162.4	32859911
AllCCS	[M+Na-2H]-	162.3	32859911
AllCCS	[M+HCOO]-	162.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Azinphosmethyl oxon	COP(=O)(OC)SCN1N=NC2=CC=CC=C2C1=O	3193.5	Standard polar	33892256
Azinphosmethyl oxon	COP(=O)(OC)SCN1N=NC2=CC=CC=C2C1=O	2303.7	Standard non polar	33892256
Azinphosmethyl oxon	COP(=O)(OC)SCN1N=NC2=CC=CC=C2C1=O	2435.4	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 - Azinphosmethyl oxon GC-MS (Non-derivatized) - 70eV, Positive	splash10-0nml-0910000000-100c8f08959e375de12d	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Azinphosmethyl oxon 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 - Azinphosmethyl oxon 10V, Positive-QTOF	splash10-0fdo-0901000000-c4dbb8bd20cb354c7412	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azinphosmethyl oxon 20V, Positive-QTOF	splash10-0a4i-1900000000-656d08de6669b9a76882	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azinphosmethyl oxon 40V, Positive-QTOF	splash10-05fr-3900000000-3a59bec1c63356518ef8	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azinphosmethyl oxon 10V, Negative-QTOF	splash10-0udi-0709000000-d3e1f69d6a49dce3a9cc	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azinphosmethyl oxon 20V, Negative-QTOF	splash10-02ml-0920000000-d6e4cc8ee42cc7327ba8	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azinphosmethyl oxon 40V, Negative-QTOF	splash10-00ke-2900000000-7bf29f5f194faeab2d2c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azinphosmethyl oxon 10V, Negative-QTOF	splash10-0udi-0009000000-649ee3507347ce58fc35	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azinphosmethyl oxon 20V, Negative-QTOF	splash10-0002-2900000000-ee74798720afb8056998	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azinphosmethyl oxon 40V, Negative-QTOF	splash10-0002-2900000000-754b87a4fbc027d84cb4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azinphosmethyl oxon 10V, Positive-QTOF	splash10-0ik9-0904000000-e0b199396617060cc8e4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azinphosmethyl oxon 20V, Positive-QTOF	splash10-01q9-0900000000-0af3577d248f70fa8ca6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azinphosmethyl oxon 40V, Positive-QTOF	splash10-0a6r-5900000000-6a0cf4627895451c5411	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

13151

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13746

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 Azinphosmethyl oxon (HMDB0248808)

MOL for HMDB0248808 (Azinphosmethyl oxon)

3D MOL for HMDB0248808 (Azinphosmethyl oxon)

3D SDF for HMDB0248808 (Azinphosmethyl oxon)

3D-SDF for HMDB0248808 (Azinphosmethyl oxon)

PDB for HMDB0248808 (Azinphosmethyl oxon)

3D PDB for HMDB0248808 (Azinphosmethyl oxon)

SMILES for HMDB0248808 (Azinphosmethyl oxon)

INCHI for HMDB0248808 (Azinphosmethyl oxon)

Structure for HMDB0248808 (Azinphosmethyl oxon)

3D Structure for HMDB0248808 (Azinphosmethyl oxon)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra