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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:23:37 UTC

Update Date

2021-09-26 23:12:46 UTC

HMDB ID

HMDB0256808

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Propacetamol

Description

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

HMDB0256808
     RDKit          3D
Propacetamol
 39 39  0  0  0  0  0  0  0  0999 V2000
   -3.9936   -1.0082   -1.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6056    0.3570   -1.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5557    0.4701   -0.0476 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8641    0.3847    0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6315    1.6479    0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6226   -0.4636    0.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2144   -0.1718    0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8987    0.8870   -0.3484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2241   -1.0617    0.5912 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0949   -0.8007    0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9329   -0.3832    1.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2882   -0.1029    1.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8309   -0.2375   -0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1926   -0.0004   -0.4919 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2277    0.2590    0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6185    0.4836   -0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0705    0.3173    1.6438 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9707   -0.6650   -1.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6471   -0.9332   -0.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8569   -0.9666   -3.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2696   -1.7968   -1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0100   -1.2740   -1.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6844    0.7272   -1.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4292    1.0507   -1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3870   -0.4866    0.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8172    0.3114    1.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2981    1.9659    0.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9375    2.4890   -0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2068    1.4535   -0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9019   -1.5280    0.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7359   -0.3320    1.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5967   -0.2499    2.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9073    0.2323    1.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4601   -0.0170   -1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0197    1.4603    0.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2082   -0.3821    0.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6451    0.3968   -1.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -0.7694   -2.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0316   -1.2626   -1.7898 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
  3  6  1  0
  6  7  1  0
  7  8  2  0
  7  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  1  0
 15 16  1  0
 15 17  2  0
 13 18  1  0
 18 19  2  0
 19 10  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
 11 32  1  0
 12 33  1  0
 14 34  1  0
 16 35  1  0
 16 36  1  0
 16 37  1  0
 18 38  1  0
 19 39  1  0
M  END


  Mrv1572010291515392D          

 19 19  0  0  0  0            999 V2000
   -0.3572   -0.8294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0635    0.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2620   -0.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5160    0.8294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5160   -0.4167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3968   -0.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8096    0.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0635   -0.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1032   -0.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3968    0.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8096   -0.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1032    0.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8096   -0.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2620    0.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2224   -0.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5160    0.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9684    0.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9684   -0.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2303    0.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3 14  2  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256808

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN(CC)CC(=O)OC1=CC=C(NC(C)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H20N2O3/c1-4-16(5-2)10-14(18)19-13-8-6-12(7-9-13)15-11(3)17/h6-9H,4-5,10H2,1-3H3,(H,15,17)

> <INCHI_KEY>
QTGAJCQTLIRCFL-UHFFFAOYSA-N

> <FORMULA>
C14H20N2O3

> <MOLECULAR_WEIGHT>
264.325

> <EXACT_MASS>
264.147392512

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
29.173396974390442

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-acetamidophenyl 2-(diethylamino)acetate

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
1.4233315553333334

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.668609162767098

> <JCHEM_PKA_STRONGEST_BASIC>
6.834623347881453

> <JCHEM_POLAR_SURFACE_AREA>
58.64000000000001

> <JCHEM_REFRACTIVITY>
74.9796

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propacetamol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256808
     RDKit          3D
Propacetamol
 39 39  0  0  0  0  0  0  0  0999 V2000
   -3.9936   -1.0082   -1.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6056    0.3570   -1.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5557    0.4701   -0.0476 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8641    0.3847    0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6315    1.6479    0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6226   -0.4636    0.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2144   -0.1718    0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8987    0.8870   -0.3484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2241   -1.0617    0.5912 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0949   -0.8007    0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9329   -0.3832    1.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2882   -0.1029    1.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8309   -0.2375   -0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1926   -0.0004   -0.4919 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2277    0.2590    0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6185    0.4836   -0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0705    0.3173    1.6438 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9707   -0.6650   -1.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6471   -0.9332   -0.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8569   -0.9666   -3.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2696   -1.7968   -1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0100   -1.2740   -1.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6844    0.7272   -1.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4292    1.0507   -1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3870   -0.4866    0.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8172    0.3114    1.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2981    1.9659    0.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9375    2.4890   -0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2068    1.4535   -0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9019   -1.5280    0.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7359   -0.3320    1.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5967   -0.2499    2.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9073    0.2323    1.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4601   -0.0170   -1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0197    1.4603    0.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2082   -0.3821    0.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6451    0.3968   -1.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -0.7694   -2.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0316   -1.2626   -1.7898 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
  3  6  1  0
  6  7  1  0
  7  8  2  0
  7  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  1  0
 15 16  1  0
 15 17  2  0
 13 18  1  0
 18 19  2  0
 19 10  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
 11 32  1  0
 12 33  1  0
 14 34  1  0
 16 35  1  0
 16 36  1  0
 16 37  1  0
 18 38  1  0
 19 39  1  0
M  END

HEADER    PROTEIN                                 29-OCT-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-OCT-15         0                                  
HETATM    1  O   UNK     0      -0.667  -1.548   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      -1.985   0.778   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       6.089  -0.778   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       4.696   1.548   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0      -4.696  -0.778   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       0.741  -0.778   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.378   0.778   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.985  -0.778   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.059  -1.548   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.741   0.778   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.378  -0.778   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.059   1.548   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.378  -1.548   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.089   0.778   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.015  -1.548   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.696   0.778   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.408   1.548   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.408  -0.778   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.030   1.548   0.000  0.00  0.00           C+0
CONECT    1    6    8                                                       
CONECT    2    8                                                            
CONECT    3   14                                                            
CONECT    4    7   14                                                       
CONECT    5   13   15   16                                                  
CONECT    6    1    9   10                                                  
CONECT    7    4   11   12                                                  
CONECT    8    1    2   13                                                  
CONECT    9    6   11                                                       
CONECT   10    6   12                                                       
CONECT   11    7    9                                                       
CONECT   12    7   10                                                       
CONECT   13    5    8                                                       
CONECT   14    3    4   17                                                  
CONECT   15    5   18                                                       
CONECT   16    5   19                                                       
CONECT   17   14                                                            
CONECT   18   15                                                            
CONECT   19   16                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

COMPND    HMDB0256808
HETATM    1  C1  UNL     1      -3.994  -1.008  -1.979  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.606   0.357  -1.483  1.00  0.00           C  
HETATM    3  N1  UNL     1      -3.556   0.470  -0.048  1.00  0.00           N  
HETATM    4  C3  UNL     1      -4.864   0.385   0.561  1.00  0.00           C  
HETATM    5  C4  UNL     1      -5.631   1.648   0.144  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.623  -0.464   0.543  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.214  -0.172   0.238  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.899   0.887  -0.348  1.00  0.00           O  
HETATM    9  O2  UNL     1      -0.224  -1.062   0.591  1.00  0.00           O  
HETATM   10  C7  UNL     1       1.095  -0.801   0.310  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.933  -0.383   1.310  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.288  -0.103   1.076  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.831  -0.238  -0.173  1.00  0.00           C  
HETATM   14  N2  UNL     1       5.193  -0.000  -0.492  1.00  0.00           N  
HETATM   15  C11 UNL     1       6.228   0.259   0.408  1.00  0.00           C  
HETATM   16  C12 UNL     1       7.618   0.484  -0.091  1.00  0.00           C  
HETATM   17  O3  UNL     1       6.070   0.317   1.644  1.00  0.00           O  
HETATM   18  C13 UNL     1       2.971  -0.665  -1.197  1.00  0.00           C  
HETATM   19  C14 UNL     1       1.647  -0.933  -0.944  1.00  0.00           C  
HETATM   20  H1  UNL     1      -3.857  -0.967  -3.101  1.00  0.00           H  
HETATM   21  H2  UNL     1      -3.270  -1.797  -1.644  1.00  0.00           H  
HETATM   22  H3  UNL     1      -5.010  -1.274  -1.697  1.00  0.00           H  
HETATM   23  H4  UNL     1      -2.684   0.727  -1.940  1.00  0.00           H  
HETATM   24  H5  UNL     1      -4.429   1.051  -1.822  1.00  0.00           H  
HETATM   25  H6  UNL     1      -5.387  -0.487   0.122  1.00  0.00           H  
HETATM   26  H7  UNL     1      -4.817   0.311   1.660  1.00  0.00           H  
HETATM   27  H8  UNL     1      -6.298   1.966   0.957  1.00  0.00           H  
HETATM   28  H9  UNL     1      -4.938   2.489  -0.081  1.00  0.00           H  
HETATM   29  H10 UNL     1      -6.207   1.453  -0.810  1.00  0.00           H  
HETATM   30  H11 UNL     1      -2.902  -1.528   0.351  1.00  0.00           H  
HETATM   31  H12 UNL     1      -2.736  -0.332   1.661  1.00  0.00           H  
HETATM   32  H13 UNL     1       1.597  -0.250   2.331  1.00  0.00           H  
HETATM   33  H14 UNL     1       3.907   0.232   1.908  1.00  0.00           H  
HETATM   34  H15 UNL     1       5.460  -0.017  -1.521  1.00  0.00           H  
HETATM   35  H16 UNL     1       8.020   1.460   0.242  1.00  0.00           H  
HETATM   36  H17 UNL     1       8.208  -0.382   0.342  1.00  0.00           H  
HETATM   37  H18 UNL     1       7.645   0.397  -1.202  1.00  0.00           H  
HETATM   38  H19 UNL     1       3.402  -0.769  -2.187  1.00  0.00           H  
HETATM   39  H20 UNL     1       1.032  -1.263  -1.790  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3   23   24
CONECT    3    4    6
CONECT    4    5   25   26
CONECT    5   27   28   29
CONECT    6    7   30   31
CONECT    7    8    8    9
CONECT    9   10
CONECT   10   11   11   19
CONECT   11   12   32
CONECT   12   13   13   33
CONECT   13   14   18
CONECT   14   15   34
CONECT   15   16   17   17
CONECT   16   35   36   37
CONECT   18   19   19   38
CONECT   19   39
END

HMDB0256808
     RDKit          3D
Propacetamol
 39 39  0  0  0  0  0  0  0  0999 V2000
   -3.9936   -1.0082   -1.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6056    0.3570   -1.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5557    0.4701   -0.0476 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8641    0.3847    0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6315    1.6479    0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6226   -0.4636    0.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2144   -0.1718    0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8987    0.8870   -0.3484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2241   -1.0617    0.5912 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0949   -0.8007    0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9329   -0.3832    1.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2882   -0.1029    1.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8309   -0.2375   -0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1926   -0.0004   -0.4919 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2277    0.2590    0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6185    0.4836   -0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0705    0.3173    1.6438 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9707   -0.6650   -1.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6471   -0.9332   -0.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8569   -0.9666   -3.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2696   -1.7968   -1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0100   -1.2740   -1.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6844    0.7272   -1.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4292    1.0507   -1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3870   -0.4866    0.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8172    0.3114    1.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2981    1.9659    0.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9375    2.4890   -0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2068    1.4535   -0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9019   -1.5280    0.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7359   -0.3320    1.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5967   -0.2499    2.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9073    0.2323    1.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4601   -0.0170   -1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0197    1.4603    0.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2082   -0.3821    0.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6451    0.3968   -1.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -0.7694   -2.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0316   -1.2626   -1.7898 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
  3  6  1  0
  6  7  1  0
  7  8  2  0
  7  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  1  0
 15 16  1  0
 15 17  2  0
 13 18  1  0
 18 19  2  0
 19 10  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
 11 32  1  0
 12 33  1  0
 14 34  1  0
 16 35  1  0
 16 36  1  0
 16 37  1  0
 18 38  1  0
 19 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N, N-Diethylglycine 4'-hydroxyacetanilide ester	MeSH
Propacetamol	MeSH
Prodafalgan	MeSH

Chemical Formula

C₁₄H₂₀N₂O₃

Average Molecular Weight

264.325

Monoisotopic Molecular Weight

264.147392512

IUPAC Name

4-acetamidophenyl 2-(diethylamino)acetate

Traditional Name

propacetamol

CAS Registry Number

Not Available

SMILES

CCN(CC)CC(=O)OC1=CC=C(NC(C)=O)C=C1

InChI Identifier

InChI=1S/C14H20N2O3/c1-4-16(5-2)10-14(18)19-13-8-6-12(7-9-13)15-11(3)17/h6-9H,4-5,10H2,1-3H3,(H,15,17)

InChI Key

QTGAJCQTLIRCFL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid esters

Alternative Parents

Substituents

Alpha-amino acid ester
Acetanilide
Phenol ester
N-acetylarylamine
Anilide
Phenoxy compound
N-arylamide
Monocyclic benzene moiety
Benzenoid
Acetamide
Carboxamide group
Carboxylic acid ester
Secondary carboxylic acid amide
Tertiary amine
Tertiary aliphatic amine
Monocarboxylic acid or derivatives
Organooxygen compound
Organonitrogen compound
Amine
Organic nitrogen compound
Carbonyl group
Organic oxide
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
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	1.96	ALOGPS
logP	1.42	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	14.67	ChemAxon
pKa (Strongest Basic)	6.83	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	58.64 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	74.98 m³·mol⁻¹	ChemAxon
Polarizability	29.17 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]+	165.637	30932474
DeepCCS	[M-H]-	163.279	30932474
DeepCCS	[M-2H]-	196.165	30932474
DeepCCS	[M+Na]+	171.73	30932474
AllCCS	[M+H]+	162.9	32859911
AllCCS	[M+H-H2O]+	159.5	32859911
AllCCS	[M+NH4]+	166.0	32859911
AllCCS	[M+Na]+	166.9	32859911
AllCCS	[M-H]-	165.4	32859911
AllCCS	[M+Na-2H]-	165.9	32859911
AllCCS	[M+HCOO]-	166.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Propacetamol	CCN(CC)CC(=O)OC1=CC=C(NC(C)=O)C=C1	3009.7	Standard polar	33892256
Propacetamol	CCN(CC)CC(=O)OC1=CC=C(NC(C)=O)C=C1	2217.7	Standard non polar	33892256
Propacetamol	CCN(CC)CC(=O)OC1=CC=C(NC(C)=O)C=C1	2303.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Propacetamol,1TMS,isomer #1	CCN(CC)CC(=O)OC1=CC=C(N(C(C)=O)[Si](C)(C)C)C=C1	2093.5	Semi standard non polar	33892256
Propacetamol,1TMS,isomer #1	CCN(CC)CC(=O)OC1=CC=C(N(C(C)=O)[Si](C)(C)C)C=C1	2109.1	Standard non polar	33892256
Propacetamol,1TMS,isomer #1	CCN(CC)CC(=O)OC1=CC=C(N(C(C)=O)[Si](C)(C)C)C=C1	2718.6	Standard polar	33892256
Propacetamol,1TBDMS,isomer #1	CCN(CC)CC(=O)OC1=CC=C(N(C(C)=O)[Si](C)(C)C(C)(C)C)C=C1	2358.9	Semi standard non polar	33892256
Propacetamol,1TBDMS,isomer #1	CCN(CC)CC(=O)OC1=CC=C(N(C(C)=O)[Si](C)(C)C(C)(C)C)C=C1	2318.4	Standard non polar	33892256
Propacetamol,1TBDMS,isomer #1	CCN(CC)CC(=O)OC1=CC=C(N(C(C)=O)[Si](C)(C)C(C)(C)C)C=C1	2808.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Propacetamol GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-9600000000-8df03cf542e3504a9ce7	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Propacetamol 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 - Propacetamol 10V, Positive-QTOF	splash10-01b9-2190000000-5612028d20e549ad9b5e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propacetamol 20V, Positive-QTOF	splash10-074r-5690000000-e6d7b90b9fbd358ba59e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propacetamol 40V, Positive-QTOF	splash10-0a5i-9500000000-c6d596386a716de42304	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propacetamol 10V, Negative-QTOF	splash10-03di-0490000000-680e71da71326fe6beb0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propacetamol 20V, Negative-QTOF	splash10-0mb9-3790000000-b310bb2bea82bda7ca07	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propacetamol 40V, Negative-QTOF	splash10-0a4l-6900000000-02cd56c181c0577c7ee8	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

DB09288

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

62097

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Propacetamol

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 Propacetamol (HMDB0256808)

MOL for HMDB0256808 (Propacetamol)

3D MOL for HMDB0256808 (Propacetamol)

3D SDF for HMDB0256808 (Propacetamol)

3D-SDF for HMDB0256808 (Propacetamol)

PDB for HMDB0256808 (Propacetamol)

3D PDB for HMDB0256808 (Propacetamol)

SMILES for HMDB0256808 (Propacetamol)

INCHI for HMDB0256808 (Propacetamol)

Structure for HMDB0256808 (Propacetamol)

3D Structure for HMDB0256808 (Propacetamol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra