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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:24:16 UTC

Update Date

2021-09-26 23:12:46 UTC

HMDB ID

HMDB0256818

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Propaphos

Description

propaphos belongs to the class of organic compounds known as phenoxy compounds. These are aromatic compounds contaning a phenoxy group. Based on a literature review very few articles have been published on propaphos. This compound has been identified in human blood as reported by (PMID: 31557052 ). Propaphos is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Propaphos 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

HMDB0256818
     RDKit          3D
Propaphos
 40 40  0  0  0  0  0  0  0  0999 V2000
   -2.7589    3.6470   -0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4717    2.7073   -1.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6663    1.5015   -0.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2390    0.6652    0.1159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0200   -0.6261    0.1448 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.8739   -0.9207   -1.4702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4879   -1.9978    0.7618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6386   -2.2875    1.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4584   -3.1629    0.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9967   -2.1296   -0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3893    0.0722    0.5514 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6807   -0.1793    0.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3968   -0.7360    1.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7759   -1.0141    1.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3936   -0.7056    0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2135   -0.7983    0.0037 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6704    0.9588   -0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7209   -0.1474   -0.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3925    0.1080   -0.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0159    3.5574    0.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6977    4.7194   -0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7753    3.5272    0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4589    2.3165   -1.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0659    3.2840   -2.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6970    1.9077   -0.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3008    0.9334   -1.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3345   -1.4612    1.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5466   -2.9417    2.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1106   -3.8275    0.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6072   -3.7274   -0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0338   -2.3926   -0.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2597   -1.1975    0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4114   -1.8597   -1.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8468   -0.8921    2.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2837   -1.4672    2.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0190    1.5057    0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3595    0.9559   -1.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7025    1.4312   -0.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2446    0.1028   -1.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8369    0.5711   -1.5041 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
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 19 12  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 10 33  1  0
 13 34  1  0
 14 35  1  0
 17 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
M  END


  Mrv1572004191602172D          

 19 19  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
   -2.4750   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
    1.4289   -0.0000    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
    1.4289    0.8250    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   -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
    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
    0.4125   -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
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  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
 19  3  1  0  0  0  0
 19 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256818

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCOP(=O)(OCCC)OC1=CC=C(SC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H21O4PS/c1-4-10-15-18(14,16-11-5-2)17-12-6-8-13(19-3)9-7-12/h6-9H,4-5,10-11H2,1-3H3

> <INCHI_KEY>
PWYIUEFFPNVCMW-UHFFFAOYSA-N

> <FORMULA>
C13H21O4PS

> <MOLECULAR_WEIGHT>
304.34

> <EXACT_MASS>
304.089817328

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
31.739781319779603

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(methylsulfanyl)phenyl dipropyl phosphate

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
4.158614631666667

> <ALOGPS_LOGS>
-2.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.169431904207592

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
79.1805

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propaphos

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256818
     RDKit          3D
Propaphos
 40 40  0  0  0  0  0  0  0  0999 V2000
   -2.7589    3.6470   -0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4717    2.7073   -1.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6663    1.5015   -0.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2390    0.6652    0.1159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0200   -0.6261    0.1448 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.8739   -0.9207   -1.4702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4879   -1.9978    0.7618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6386   -2.2875    1.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4584   -3.1629    0.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9967   -2.1296   -0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3893    0.0722    0.5514 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6807   -0.1793    0.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3968   -0.7360    1.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7759   -1.0141    1.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3936   -0.7056    0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2135   -0.7983    0.0037 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6704    0.9588   -0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7209   -0.1474   -0.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3925    0.1080   -0.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0159    3.5574    0.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6977    4.7194   -0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7753    3.5272    0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4589    2.3165   -1.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0659    3.2840   -2.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6970    1.9077   -0.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3008    0.9334   -1.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3345   -1.4612    1.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5466   -2.9417    2.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1106   -3.8275    0.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6072   -3.7274   -0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0338   -2.3926   -0.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2597   -1.1975    0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4114   -1.8597   -1.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8468   -0.8921    2.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2837   -1.4672    2.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0190    1.5057    0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3595    0.9559   -1.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7025    1.4312   -0.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2446    0.1028   -1.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8369    0.5711   -1.5041 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
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 19 12  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 10 33  1  0
 13 34  1  0
 14 35  1  0
 17 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
M  END

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.620  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.080  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.310  -1.746   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+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
HETATM   19  S   UNK     0       1.334   3.850   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3   19                                                            
CONECT    4    1   10                                                       
CONECT    5    2   11                                                       
CONECT    6    8   12                                                       
CONECT    7    9   12                                                       
CONECT    8    6   13                                                       
CONECT    9    7   13                                                       
CONECT   10    4   15                                                       
CONECT   11    5   16                                                       
CONECT   12    6    7   17                                                  
CONECT   13    8    9   19                                                  
CONECT   14   18                                                            
CONECT   15   10   18                                                       
CONECT   16   11   18                                                       
CONECT   17   12   18                                                       
CONECT   18   14   15   16   17                                             
CONECT   19    3   13                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

COMPND    HMDB0256818
HETATM    1  C1  UNL     1      -2.759   3.647  -0.085  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.472   2.707  -1.205  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.666   1.501  -0.867  1.00  0.00           C  
HETATM    4  O1  UNL     1      -2.239   0.665   0.116  1.00  0.00           O  
HETATM    5  P1  UNL     1      -1.020  -0.626   0.145  1.00  0.00           P  
HETATM    6  O2  UNL     1      -0.874  -0.921  -1.470  1.00  0.00           O  
HETATM    7  O3  UNL     1      -1.488  -1.998   0.762  1.00  0.00           O  
HETATM    8  C4  UNL     1      -2.639  -2.288   1.430  1.00  0.00           C  
HETATM    9  C5  UNL     1      -3.458  -3.163   0.387  1.00  0.00           C  
HETATM   10  C6  UNL     1      -3.997  -2.130  -0.579  1.00  0.00           C  
HETATM   11  O4  UNL     1       0.389   0.072   0.551  1.00  0.00           O  
HETATM   12  C7  UNL     1       1.681  -0.179   0.490  1.00  0.00           C  
HETATM   13  C8  UNL     1       2.397  -0.736   1.535  1.00  0.00           C  
HETATM   14  C9  UNL     1       3.776  -1.014   1.439  1.00  0.00           C  
HETATM   15  C10 UNL     1       4.394  -0.706   0.260  1.00  0.00           C  
HETATM   16  S1  UNL     1       6.214  -0.798   0.004  1.00  0.00           S  
HETATM   17  C11 UNL     1       6.670   0.959  -0.409  1.00  0.00           C  
HETATM   18  C12 UNL     1       3.721  -0.147  -0.803  1.00  0.00           C  
HETATM   19  C13 UNL     1       2.393   0.108  -0.680  1.00  0.00           C  
HETATM   20  H1  UNL     1      -2.016   3.557   0.698  1.00  0.00           H  
HETATM   21  H2  UNL     1      -2.698   4.719  -0.439  1.00  0.00           H  
HETATM   22  H3  UNL     1      -3.775   3.527   0.282  1.00  0.00           H  
HETATM   23  H4  UNL     1      -3.459   2.316  -1.637  1.00  0.00           H  
HETATM   24  H5  UNL     1      -2.066   3.284  -2.053  1.00  0.00           H  
HETATM   25  H6  UNL     1      -0.697   1.908  -0.395  1.00  0.00           H  
HETATM   26  H7  UNL     1      -1.301   0.933  -1.727  1.00  0.00           H  
HETATM   27  H8  UNL     1      -3.334  -1.461   1.658  1.00  0.00           H  
HETATM   28  H9  UNL     1      -2.547  -2.942   2.291  1.00  0.00           H  
HETATM   29  H10 UNL     1      -4.111  -3.827   0.763  1.00  0.00           H  
HETATM   30  H11 UNL     1      -2.607  -3.727  -0.179  1.00  0.00           H  
HETATM   31  H12 UNL     1      -5.034  -2.393  -0.978  1.00  0.00           H  
HETATM   32  H13 UNL     1      -4.260  -1.197   0.040  1.00  0.00           H  
HETATM   33  H14 UNL     1      -3.411  -1.860  -1.434  1.00  0.00           H  
HETATM   34  H15 UNL     1       1.847  -0.892   2.441  1.00  0.00           H  
HETATM   35  H16 UNL     1       4.284  -1.467   2.242  1.00  0.00           H  
HETATM   36  H17 UNL     1       7.019   1.506   0.428  1.00  0.00           H  
HETATM   37  H18 UNL     1       7.360   0.956  -1.272  1.00  0.00           H  
HETATM   38  H19 UNL     1       5.702   1.431  -0.773  1.00  0.00           H  
HETATM   39  H20 UNL     1       4.245   0.103  -1.704  1.00  0.00           H  
HETATM   40  H21 UNL     1       1.837   0.571  -1.504  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3   23   24
CONECT    3    4   25   26
CONECT    4    5
CONECT    5    6    6    7   11
CONECT    7    8
CONECT    8    9   27   28
CONECT    9   10   29   30
CONECT   10   31   32   33
CONECT   11   12
CONECT   12   13   13   19
CONECT   13   14   34
CONECT   14   15   15   35
CONECT   15   16   18
CONECT   16   17
CONECT   17   36   37   38
CONECT   18   19   19   39
CONECT   19   40
END

HMDB0256818
     RDKit          3D
Propaphos
 40 40  0  0  0  0  0  0  0  0999 V2000
   -2.7589    3.6470   -0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4717    2.7073   -1.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6663    1.5015   -0.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2390    0.6652    0.1159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0200   -0.6261    0.1448 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.8739   -0.9207   -1.4702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4879   -1.9978    0.7618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6386   -2.2875    1.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4584   -3.1629    0.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9967   -2.1296   -0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3893    0.0722    0.5514 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6807   -0.1793    0.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3968   -0.7360    1.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7759   -1.0141    1.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3936   -0.7056    0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2135   -0.7983    0.0037 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6704    0.9588   -0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7209   -0.1474   -0.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3925    0.1080   -0.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0159    3.5574    0.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6977    4.7194   -0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7753    3.5272    0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4589    2.3165   -1.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0659    3.2840   -2.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6970    1.9077   -0.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3008    0.9334   -1.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3345   -1.4612    1.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5466   -2.9417    2.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1106   -3.8275    0.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6072   -3.7274   -0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0338   -2.3926   -0.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2597   -1.1975    0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4114   -1.8597   -1.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8468   -0.8921    2.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2837   -1.4672    2.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0190    1.5057    0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3595    0.9559   -1.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7025    1.4312   -0.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2446    0.1028   -1.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8369    0.5711   -1.5041 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
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 19 12  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 10 33  1  0
 13 34  1  0
 14 35  1  0
 17 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-Methylthiophenyl dipropyl phosphate	ChEBI
4-Methylthiophenyl dipropyl phosphoric acid	Generator
(4-Methylsulfanylphenyl) dipropyl phosphoric acid	Generator
(4-Methylsulphanylphenyl) dipropyl phosphate	Generator
(4-Methylsulphanylphenyl) dipropyl phosphoric acid	Generator
Propaphos	MeSH

Chemical Formula

C₁₃H₂₁O₄PS

Average Molecular Weight

304.34

Monoisotopic Molecular Weight

304.089817328

IUPAC Name

4-(methylsulfanyl)phenyl dipropyl phosphate

Traditional Name

propaphos

CAS Registry Number

Not Available

SMILES

CCCOP(=O)(OCCC)OC1=CC=C(SC)C=C1

InChI Identifier

InChI=1S/C13H21O4PS/c1-4-10-15-18(14,16-11-5-2)17-12-6-8-13(19-3)9-7-12/h6-9H,4-5,10-11H2,1-3H3

InChI Key

PWYIUEFFPNVCMW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenoxy compounds. These are aromatic compounds contaning a phenoxy group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenoxy compounds

Direct Parent

Phenoxy compounds

Alternative Parents

Substituents

Phenoxy compound
Aryl thioether
Thiophenol ether
Dialkyl phosphate
Alkylarylthioether
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Sulfenyl compound
Thioether
Organic oxygen compound
Organosulfur compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

organophosphate insecticide (CHEBI:38858 )
dialkyl aryl phosphate (CHEBI:38858 )
Organophosphorus insecticides (C19013 )

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	3.39	ALOGPS
logP	4.16	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Basic)	-9.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	44.76 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	79.18 m³·mol⁻¹	ChemAxon
Polarizability	31.74 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]+	165.977	30932474
DeepCCS	[M-H]-	163.619	30932474
DeepCCS	[M-2H]-	196.505	30932474
DeepCCS	[M+Na]+	172.071	30932474
AllCCS	[M+H]+	171.0	32859911
AllCCS	[M+H-H2O]+	167.9	32859911
AllCCS	[M+NH4]+	173.8	32859911
AllCCS	[M+Na]+	174.6	32859911
AllCCS	[M-H]-	166.9	32859911
AllCCS	[M+Na-2H]-	167.5	32859911
AllCCS	[M+HCOO]-	168.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Propaphos	CCCOP(=O)(OCCC)OC1=CC=C(SC)C=C1	3030.4	Standard polar	33892256
Propaphos	CCCOP(=O)(OCCC)OC1=CC=C(SC)C=C1	2189.9	Standard non polar	33892256
Propaphos	CCCOP(=O)(OCCC)OC1=CC=C(SC)C=C1	2121.8	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 - Propaphos GC-MS (Non-derivatized) - 70eV, Positive	splash10-000l-2790000000-9d4f132fdcbd6a89a80f	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Propaphos 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 - Propaphos 10V, Positive-QTOF	splash10-052f-9235000000-551aa6e6eb51a0f47407	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propaphos 20V, Positive-QTOF	splash10-0006-9000000000-f17c97e15e6417126637	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propaphos 40V, Positive-QTOF	splash10-0006-9200000000-ad0c0a0def82a4a7e464	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propaphos 10V, Negative-QTOF	splash10-0bta-3982000000-c14979132e49b81604c3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propaphos 20V, Negative-QTOF	splash10-03dj-1490000000-a3dc26ef22a4e31b78a8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propaphos 40V, Negative-QTOF	splash10-00kk-6690000000-daa141c5ae203a3e6dad	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

22177

KEGG Compound ID

C19013

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

38858

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 Propaphos (HMDB0256818)

MOL for HMDB0256818 (Propaphos)

3D MOL for HMDB0256818 (Propaphos)

3D SDF for HMDB0256818 (Propaphos)

3D-SDF for HMDB0256818 (Propaphos)

PDB for HMDB0256818 (Propaphos)

3D PDB for HMDB0256818 (Propaphos)

SMILES for HMDB0256818 (Propaphos)

INCHI for HMDB0256818 (Propaphos)

Structure for HMDB0256818 (Propaphos)

3D Structure for HMDB0256818 (Propaphos)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra