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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:33:38 UTC

Update Date

2021-09-26 22:55:42 UTC

HMDB ID

HMDB0246544

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-Nitrophenyl methylphenylphosphinate

Description

4-Nitrophenyl methylphenylphosphinate, also known as 4-nitrophenyl-MPP, belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group. Based on a literature review a small amount of articles have been published on 4-Nitrophenyl methylphenylphosphinate. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-nitrophenyl methylphenylphosphinate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Nitrophenyl methylphenylphosphinate 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

HMDB0246544
     RDKit          3D
4-Nitrophenyl methylphenylphosphinate
 31 32  0  0  0  0  0  0  0  0999 V2000
   -0.2975    1.7879   -0.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8307    0.1456   -0.4659 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.7139   -0.7952   -1.6628 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1828   -0.3621    0.8132 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5346   -0.5167    0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4139   -0.9300    1.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7551   -1.0840    1.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813   -0.8409    0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6671   -1.0098   -0.2051 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.4767   -1.3712    0.6497 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1595   -0.7583   -1.4674 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.4316   -0.4335   -0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0770   -0.2776   -0.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5414    0.1629    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3288    1.2208   -0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6776    1.2914   -0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2448    0.2803    0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4725   -0.7817    1.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1410   -0.8152    0.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0089    2.5661   -0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1350    1.8406   -2.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6901    2.0791   -0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0146   -1.1235    2.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4630   -1.4083    2.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8162   -0.2338   -1.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4638    0.0398   -1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9476    2.0395   -0.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2846    2.1313   -0.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2991    0.3485    0.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9574   -1.5460    1.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5463   -1.6458    1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  1  0
 12 13  2  0
  2 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 13  5  1  0
 19 14  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  6 23  1  0
  7 24  1  0
 12 25  1  0
 13 26  1  0
 15 27  1  0
 16 28  1  0
 17 29  1  0
 18 30  1  0
 19 31  1  0
M  CHG  2   9   1  11  -1
M  END

  Mrv1652309112101332D          

 19 20  0  0  0  0            999 V2000
    3.6829   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    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
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  CHG  2  17   1  19  -1
M  END
> <DATABASE_ID>
HMDB0246544

> <DATABASE_NAME>
hmdb

> <SMILES>
CP(=O)(OC1=CC=C(C=C1)[N+]([O-])=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H12NO4P/c1-19(17,13-5-3-2-4-6-13)18-12-9-7-11(8-10-12)14(15)16/h2-10H,1H3

> <INCHI_KEY>
PCEUKRKDODJUND-UHFFFAOYSA-N

> <FORMULA>
C13H12NO4P

> <MOLECULAR_WEIGHT>
277.216

> <EXACT_MASS>
277.050394868

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
26.08586581210196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-nitrophenyl methyl(phenyl)phosphinate

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
3.104499999999999

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.749849430309243

> <JCHEM_POLAR_SURFACE_AREA>
69.44

> <JCHEM_REFRACTIVITY>
71.2079

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-nitrophenyl methyl(phenyl)phosphinate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246544
     RDKit          3D
4-Nitrophenyl methylphenylphosphinate
 31 32  0  0  0  0  0  0  0  0999 V2000
   -0.2975    1.7879   -0.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8307    0.1456   -0.4659 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.7139   -0.7952   -1.6628 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1828   -0.3621    0.8132 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5346   -0.5167    0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4139   -0.9300    1.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7551   -1.0840    1.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813   -0.8409    0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6671   -1.0098   -0.2051 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.4767   -1.3712    0.6497 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1595   -0.7583   -1.4674 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.4316   -0.4335   -0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0770   -0.2776   -0.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5414    0.1629    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3288    1.2208   -0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6776    1.2914   -0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2448    0.2803    0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4725   -0.7817    1.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1410   -0.8152    0.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0089    2.5661   -0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1350    1.8406   -2.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6901    2.0791   -0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0146   -1.1235    2.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4630   -1.4083    2.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8162   -0.2338   -1.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4638    0.0398   -1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9476    2.0395   -0.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2846    2.1313   -0.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2991    0.3485    0.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9574   -1.5460    1.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5463   -1.6458    1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  1  0
 12 13  2  0
  2 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 13  5  1  0
 19 14  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  6 23  1  0
  7 24  1  0
 12 25  1  0
 13 26  1  0
 15 27  1  0
 16 28  1  0
 17 29  1  0
 18 30  1  0
 19 31  1  0
M  CHG  2   9   1  11  -1
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       6.875  -1.540   0.000  0.00  0.00           C+0
HETATM    2  P   UNK     0       5.335  -1.540   0.000  0.00  0.00           P+0
HETATM    3  O   UNK     0       3.795  -1.540   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      10.669   3.080   0.000  0.00  0.00           N+1
HETATM   18  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3    4   10                                             
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    2   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17   14   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

COMPND    HMDB0246544
HETATM    1  C1  UNL     1      -0.298   1.788  -0.979  1.00  0.00           C  
HETATM    2  P1  UNL     1      -0.831   0.146  -0.466  1.00  0.00           P  
HETATM    3  O1  UNL     1      -0.714  -0.795  -1.663  1.00  0.00           O  
HETATM    4  O2  UNL     1       0.183  -0.362   0.813  1.00  0.00           O  
HETATM    5  C2  UNL     1       1.535  -0.517   0.543  1.00  0.00           C  
HETATM    6  C3  UNL     1       2.414  -0.930   1.550  1.00  0.00           C  
HETATM    7  C4  UNL     1       3.755  -1.084   1.284  1.00  0.00           C  
HETATM    8  C5  UNL     1       4.281  -0.841   0.033  1.00  0.00           C  
HETATM    9  N1  UNL     1       5.667  -1.010  -0.205  1.00  0.00           N1+
HETATM   10  O3  UNL     1       6.477  -1.371   0.650  1.00  0.00           O  
HETATM   11  O4  UNL     1       6.160  -0.758  -1.467  1.00  0.00           O1-
HETATM   12  C6  UNL     1       3.432  -0.434  -0.971  1.00  0.00           C  
HETATM   13  C7  UNL     1       2.077  -0.278  -0.704  1.00  0.00           C  
HETATM   14  C8  UNL     1      -2.541   0.163   0.009  1.00  0.00           C  
HETATM   15  C9  UNL     1      -3.329   1.221  -0.396  1.00  0.00           C  
HETATM   16  C10 UNL     1      -4.678   1.291  -0.055  1.00  0.00           C  
HETATM   17  C11 UNL     1      -5.245   0.280   0.707  1.00  0.00           C  
HETATM   18  C12 UNL     1      -4.473  -0.782   1.118  1.00  0.00           C  
HETATM   19  C13 UNL     1      -3.141  -0.815   0.761  1.00  0.00           C  
HETATM   20  H1  UNL     1      -1.009   2.566  -0.637  1.00  0.00           H  
HETATM   21  H2  UNL     1      -0.135   1.841  -2.075  1.00  0.00           H  
HETATM   22  H3  UNL     1       0.690   2.079  -0.515  1.00  0.00           H  
HETATM   23  H4  UNL     1       2.015  -1.123   2.534  1.00  0.00           H  
HETATM   24  H5  UNL     1       4.463  -1.408   2.063  1.00  0.00           H  
HETATM   25  H6  UNL     1       3.816  -0.234  -1.969  1.00  0.00           H  
HETATM   26  H7  UNL     1       1.464   0.040  -1.516  1.00  0.00           H  
HETATM   27  H8  UNL     1      -2.948   2.039  -0.990  1.00  0.00           H  
HETATM   28  H9  UNL     1      -5.285   2.131  -0.382  1.00  0.00           H  
HETATM   29  H10 UNL     1      -6.299   0.348   0.965  1.00  0.00           H  
HETATM   30  H11 UNL     1      -4.957  -1.546   1.710  1.00  0.00           H  
HETATM   31  H12 UNL     1      -2.546  -1.646   1.085  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3    3    4   14
CONECT    4    5
CONECT    5    6    6   13
CONECT    6    7   23
CONECT    7    8    8   24
CONECT    8    9   12
CONECT    9   10   10   11
CONECT   12   13   13   25
CONECT   13   26
CONECT   14   15   15   19
CONECT   15   16   27
CONECT   16   17   17   28
CONECT   17   18   29
CONECT   18   19   19   30
CONECT   19   31
END

HMDB0246544
     RDKit          3D
4-Nitrophenyl methylphenylphosphinate
 31 32  0  0  0  0  0  0  0  0999 V2000
   -0.2975    1.7879   -0.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8307    0.1456   -0.4659 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.7139   -0.7952   -1.6628 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1828   -0.3621    0.8132 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5346   -0.5167    0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4139   -0.9300    1.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7551   -1.0840    1.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813   -0.8409    0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6671   -1.0098   -0.2051 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.4767   -1.3712    0.6497 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1595   -0.7583   -1.4674 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.4316   -0.4335   -0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0770   -0.2776   -0.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5414    0.1629    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3288    1.2208   -0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6776    1.2914   -0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2448    0.2803    0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4725   -0.7817    1.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1410   -0.8152    0.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0089    2.5661   -0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1350    1.8406   -2.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6901    2.0791   -0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0146   -1.1235    2.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4630   -1.4083    2.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8162   -0.2338   -1.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4638    0.0398   -1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9476    2.0395   -0.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2846    2.1313   -0.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2991    0.3485    0.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9574   -1.5460    1.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5463   -1.6458    1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  1  0
 12 13  2  0
  2 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 13  5  1  0
 19 14  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  6 23  1  0
  7 24  1  0
 12 25  1  0
 13 26  1  0
 15 27  1  0
 16 28  1  0
 17 29  1  0
 18 30  1  0
 19 31  1  0
M  CHG  2   9   1  11  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-Nitrophenyl methylphenylphosphinic acid	Generator
4-Nitrophenyl methyl(phenyl)phosphinic acid	HMDB
4-Nitrophenyl methyl(phenyl)phosphinate	HMDB
4-Nitrophenyl-MPP	HMDB
O-4-(Nitrophenyl)methylphenyl phosphinate	HMDB

Chemical Formula

C₁₃H₁₂NO₄P

Average Molecular Weight

277.216

Monoisotopic Molecular Weight

277.050394868

IUPAC Name

4-nitrophenyl methyl(phenyl)phosphinate

Traditional Name

4-nitrophenyl methyl(phenyl)phosphinate

CAS Registry Number

Not Available

SMILES

CP(=O)(OC1=CC=C(C=C1)[N+]([O-])=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C13H12NO4P/c1-19(17,13-5-3-2-4-6-13)18-12-9-7-11(8-10-12)14(15)16/h2-10H,1H3

InChI Key

PCEUKRKDODJUND-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Nitrobenzenes

Direct Parent

Nitrobenzenes

Alternative Parents

Substituents

Nitrobenzene
Phenoxy compound
Nitroaromatic compound
C-nitro compound
Organic nitro compound
Organic oxoazanium
Allyl-type 1,3-dipolar organic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organophosphorus compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

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	3.04	ALOGPS
logP	3.1	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	69.44 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	71.21 m³·mol⁻¹	ChemAxon
Polarizability	26.09 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]+	159.049	30932474
DeepCCS	[M-H]-	156.69	30932474
DeepCCS	[M-2H]-	190.443	30932474
DeepCCS	[M+Na]+	165.67	30932474
AllCCS	[M+H]+	161.2	32859911
AllCCS	[M+H-H2O]+	157.6	32859911
AllCCS	[M+NH4]+	164.6	32859911
AllCCS	[M+Na]+	165.6	32859911
AllCCS	[M-H]-	160.1	32859911
AllCCS	[M+Na-2H]-	159.7	32859911
AllCCS	[M+HCOO]-	159.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Nitrophenyl methylphenylphosphinate	CP(=O)(OC1=CC=C(C=C1)[N+]([O-])=O)C1=CC=CC=C1	3278.9	Standard polar	33892256
4-Nitrophenyl methylphenylphosphinate	CP(=O)(OC1=CC=C(C=C1)[N+]([O-])=O)C1=CC=CC=C1	2253.3	Standard non polar	33892256
4-Nitrophenyl methylphenylphosphinate	CP(=O)(OC1=CC=C(C=C1)[N+]([O-])=O)C1=CC=CC=C1	2288.8	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 - 4-Nitrophenyl methylphenylphosphinate GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-3970000000-f882abc1ed4066957c99	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Nitrophenyl methylphenylphosphinate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

102766

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

114796

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 4-Nitrophenyl methylphenylphosphinate (HMDB0246544)

MOL for HMDB0246544 (4-Nitrophenyl methylphenylphosphinate)

3D MOL for HMDB0246544 (4-Nitrophenyl methylphenylphosphinate)

3D SDF for HMDB0246544 (4-Nitrophenyl methylphenylphosphinate)

3D-SDF for HMDB0246544 (4-Nitrophenyl methylphenylphosphinate)

PDB for HMDB0246544 (4-Nitrophenyl methylphenylphosphinate)

3D PDB for HMDB0246544 (4-Nitrophenyl methylphenylphosphinate)

SMILES for HMDB0246544 (4-Nitrophenyl methylphenylphosphinate)

INCHI for HMDB0246544 (4-Nitrophenyl methylphenylphosphinate)

Structure for HMDB0246544 (4-Nitrophenyl methylphenylphosphinate)

3D Structure for HMDB0246544 (4-Nitrophenyl methylphenylphosphinate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra