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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:15:12 UTC

Update Date

2021-09-26 22:55:07 UTC

HMDB ID

HMDB0246217

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ethyl 4-nitrophenyl methylphosphonate

Description

ethyl 4-nitrophenyl methylphosphonate 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 very few articles have been published on ethyl 4-nitrophenyl methylphosphonate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ethyl 4-nitrophenyl methylphosphonate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ethyl 4-nitrophenyl methylphosphonate 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

HMDB0246217
     RDKit          3D
Ethyl 4-nitrophenyl methylphosphonate
 28 28  0  0  0  0  0  0  0  0999 V2000
   -5.1612   -0.1032    0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8035    0.2861   -0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8180    0.0118    0.6433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3116    0.4440    0.0074 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.4400    0.7356   -1.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9446    1.7960    0.6268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1657   -0.7327    0.3809 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010   -0.5791    0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7948    0.5829   -0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1710    0.6784   -0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0173   -0.3735    0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4291   -0.2491   -0.0473 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.1281   -1.2250    0.2739 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    0.8832   -0.4854 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.4126   -1.5294    0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0387   -1.6206    0.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5325    0.7983    0.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9766   -0.9512    0.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8918   -0.3425   -0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5602   -0.3495   -1.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8118    1.3536   -0.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2588   -0.2466   -2.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4330    1.1381   -2.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6917    1.5012   -2.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1653    1.4295   -0.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6670    1.5832   -0.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0740   -2.3602    0.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6420   -2.5594    0.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 11 15  1  0
 15 16  2  0
 16  8  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  5 22  1  0
  5 23  1  0
  5 24  1  0
  9 25  1  0
 10 26  1  0
 15 27  1  0
 16 28  1  0
M  CHG  2  12   1  14  -1
M  END


  Mrv1652309112101152D          

 16 16  0  0  0  0            999 V2000
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    0.0000 C   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
    0.7145    1.2375    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   -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
    0.0000    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   -1.2375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  CHG  2  14   1  16  -1
M  END
> <DATABASE_ID>
HMDB0246217

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H12NO5P/c1-3-14-16(2,13)15-9-6-4-8(5-7-9)10(11)12/h4-7H,3H2,1-2H3

> <INCHI_KEY>
BARJAAQSDSOQEY-UHFFFAOYSA-N

> <FORMULA>
C9H12NO5P

> <MOLECULAR_WEIGHT>
245.171

> <EXACT_MASS>
245.045309488

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
22.084699901363457

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 4-nitrophenyl methylphosphonate

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
1.8450899386666673

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.993569949643094

> <JCHEM_POLAR_SURFACE_AREA>
78.67

> <JCHEM_REFRACTIVITY>
56.989300000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 4-nitrophenyl methylphosphonate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246217
     RDKit          3D
Ethyl 4-nitrophenyl methylphosphonate
 28 28  0  0  0  0  0  0  0  0999 V2000
   -5.1612   -0.1032    0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8035    0.2861   -0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8180    0.0118    0.6433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3116    0.4440    0.0074 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.4400    0.7356   -1.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9446    1.7960    0.6268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1657   -0.7327    0.3809 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010   -0.5791    0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7948    0.5829   -0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1710    0.6784   -0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0173   -0.3735    0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4291   -0.2491   -0.0473 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.1281   -1.2250    0.2739 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    0.8832   -0.4854 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.4126   -1.5294    0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0387   -1.6206    0.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5325    0.7983    0.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9766   -0.9512    0.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8918   -0.3425   -0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5602   -0.3495   -1.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8118    1.3536   -0.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2588   -0.2466   -2.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4330    1.1381   -2.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6917    1.5012   -2.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1653    1.4295   -0.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6670    1.5832   -0.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0740   -2.3602    0.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6420   -2.5594    0.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 11 15  1  0
 15 16  2  0
 16  8  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  5 22  1  0
  5 23  1  0
  5 24  1  0
  9 25  1  0
 10 26  1  0
 15 27  1  0
 16 28  1  0
M  CHG  2  12   1  14  -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      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.334   5.390   0.000  0.00  0.00           O+0
HETATM    4  P   UNK     0       0.000   4.620   0.000  0.00  0.00           P+0
HETATM    5  O   UNK     0      -0.770   3.286   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.770   5.954   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   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  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+1
HETATM   15  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -0.000  -3.080   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6    7                                             
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    4    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14   11   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0246217
HETATM    1  C1  UNL     1      -5.161  -0.103   0.254  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.804   0.286  -0.318  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.818   0.012   0.643  1.00  0.00           O  
HETATM    4  P1  UNL     1      -1.312   0.444   0.007  1.00  0.00           P  
HETATM    5  C3  UNL     1      -1.440   0.736  -1.787  1.00  0.00           C  
HETATM    6  O2  UNL     1      -0.945   1.796   0.627  1.00  0.00           O  
HETATM    7  O3  UNL     1      -0.166  -0.733   0.381  1.00  0.00           O  
HETATM    8  C4  UNL     1       1.201  -0.579   0.263  1.00  0.00           C  
HETATM    9  C5  UNL     1       1.795   0.583  -0.184  1.00  0.00           C  
HETATM   10  C6  UNL     1       3.171   0.678  -0.280  1.00  0.00           C  
HETATM   11  C7  UNL     1       4.017  -0.374   0.062  1.00  0.00           C  
HETATM   12  N1  UNL     1       5.429  -0.249  -0.047  1.00  0.00           N1+
HETATM   13  O4  UNL     1       6.128  -1.225   0.274  1.00  0.00           O  
HETATM   14  O5  UNL     1       6.060   0.883  -0.485  1.00  0.00           O1-
HETATM   15  C8  UNL     1       3.413  -1.529   0.507  1.00  0.00           C  
HETATM   16  C9  UNL     1       2.039  -1.621   0.602  1.00  0.00           C  
HETATM   17  H1  UNL     1      -5.533   0.798   0.813  1.00  0.00           H  
HETATM   18  H2  UNL     1      -4.977  -0.951   0.950  1.00  0.00           H  
HETATM   19  H3  UNL     1      -5.892  -0.342  -0.528  1.00  0.00           H  
HETATM   20  H4  UNL     1      -3.560  -0.349  -1.207  1.00  0.00           H  
HETATM   21  H5  UNL     1      -3.812   1.354  -0.542  1.00  0.00           H  
HETATM   22  H6  UNL     1      -1.259  -0.247  -2.275  1.00  0.00           H  
HETATM   23  H7  UNL     1      -2.433   1.138  -2.032  1.00  0.00           H  
HETATM   24  H8  UNL     1      -0.692   1.501  -2.080  1.00  0.00           H  
HETATM   25  H9  UNL     1       1.165   1.429  -0.461  1.00  0.00           H  
HETATM   26  H10 UNL     1       3.667   1.583  -0.630  1.00  0.00           H  
HETATM   27  H11 UNL     1       4.074  -2.360   0.777  1.00  0.00           H  
HETATM   28  H12 UNL     1       1.642  -2.559   0.960  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   20   21
CONECT    3    4
CONECT    4    5    6    6    7
CONECT    5   22   23   24
CONECT    7    8
CONECT    8    9    9   16
CONECT    9   10   25
CONECT   10   11   11   26
CONECT   11   12   15
CONECT   12   13   13   14
CONECT   15   16   16   27
CONECT   16   28
END

HMDB0246217
     RDKit          3D
Ethyl 4-nitrophenyl methylphosphonate
 28 28  0  0  0  0  0  0  0  0999 V2000
   -5.1612   -0.1032    0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8035    0.2861   -0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8180    0.0118    0.6433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3116    0.4440    0.0074 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.4400    0.7356   -1.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9446    1.7960    0.6268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1657   -0.7327    0.3809 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010   -0.5791    0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7948    0.5829   -0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1710    0.6784   -0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0173   -0.3735    0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4291   -0.2491   -0.0473 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.1281   -1.2250    0.2739 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    0.8832   -0.4854 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.4126   -1.5294    0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0387   -1.6206    0.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5325    0.7983    0.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9766   -0.9512    0.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8918   -0.3425   -0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5602   -0.3495   -1.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8118    1.3536   -0.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2588   -0.2466   -2.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4330    1.1381   -2.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6917    1.5012   -2.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1653    1.4295   -0.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6670    1.5832   -0.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0740   -2.3602    0.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6420   -2.5594    0.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 11 15  1  0
 15 16  2  0
 16  8  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  5 22  1  0
  5 23  1  0
  5 24  1  0
  9 25  1  0
 10 26  1  0
 15 27  1  0
 16 28  1  0
M  CHG  2  12   1  14  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ethyl 4-nitrophenyl methylphosphonic acid	Generator
EPMP	MeSH
Ethyl para-nitrophenyl methylphosphonate	MeSH

Chemical Formula

C₉H₁₂NO₅P

Average Molecular Weight

245.171

Monoisotopic Molecular Weight

245.045309488

IUPAC Name

ethyl 4-nitrophenyl methylphosphonate

Traditional Name

ethyl 4-nitrophenyl methylphosphonate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C9H12NO5P/c1-3-14-16(2,13)15-9-6-4-8(5-7-9)10(11)12/h4-7H,3H2,1-2H3

InChI Key

BARJAAQSDSOQEY-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
Phosphonic acid diester
Phosphonic acid ester
Organophosphonic acid derivative
Organic nitro compound
C-nitro compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organic oxoazanium
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organophosphorus compound
Organooxygen compound
Organonitrogen 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)

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	1.95	ALOGPS
logP	1.85	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Basic)	-8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	78.67 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	56.99 m³·mol⁻¹	ChemAxon
Polarizability	22.08 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]+	142.483	30932474
DeepCCS	[M-H]-	139.222	30932474
DeepCCS	[M-2H]-	174.235	30932474
DeepCCS	[M+Na]+	150.402	30932474
AllCCS	[M+H]+	153.2	32859911
AllCCS	[M+H-H2O]+	149.5	32859911
AllCCS	[M+NH4]+	156.6	32859911
AllCCS	[M+Na]+	157.5	32859911
AllCCS	[M-H]-	151.7	32859911
AllCCS	[M+Na-2H]-	152.2	32859911
AllCCS	[M+HCOO]-	152.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ethyl 4-nitrophenyl methylphosphonate	CCOP(C)(=O)OC1=CC=C(C=C1)[N+]([O-])=O	2691.3	Standard polar	33892256
Ethyl 4-nitrophenyl methylphosphonate	CCOP(C)(=O)OC1=CC=C(C=C1)[N+]([O-])=O	1827.3	Standard non polar	33892256
Ethyl 4-nitrophenyl methylphosphonate	CCOP(C)(=O)OC1=CC=C(C=C1)[N+]([O-])=O	1811.4	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 - Ethyl 4-nitrophenyl methylphosphonate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0i2i-3980000000-a596d127743e75d64ed5	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl 4-nitrophenyl methylphosphonate 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

133216

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 Ethyl 4-nitrophenyl methylphosphonate (HMDB0246217)

MOL for HMDB0246217 (Ethyl 4-nitrophenyl methylphosphonate)

3D MOL for HMDB0246217 (Ethyl 4-nitrophenyl methylphosphonate)

3D SDF for HMDB0246217 (Ethyl 4-nitrophenyl methylphosphonate)

3D-SDF for HMDB0246217 (Ethyl 4-nitrophenyl methylphosphonate)

PDB for HMDB0246217 (Ethyl 4-nitrophenyl methylphosphonate)

3D PDB for HMDB0246217 (Ethyl 4-nitrophenyl methylphosphonate)

SMILES for HMDB0246217 (Ethyl 4-nitrophenyl methylphosphonate)

INCHI for HMDB0246217 (Ethyl 4-nitrophenyl methylphosphonate)

Structure for HMDB0246217 (Ethyl 4-nitrophenyl methylphosphonate)

3D Structure for HMDB0246217 (Ethyl 4-nitrophenyl methylphosphonate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra