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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:47:47 UTC

Update Date

2021-09-26 22:56:05 UTC

HMDB ID

HMDB0246784

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5-Ethyl-5-p-tolylbarbituric acid

Description

5-Ethyl-5-p-tolylbarbituric acid belongs to the class of organic compounds known as barbituric acid derivatives. Barbituric acid derivatives are compounds containing a perhydropyrimidine ring substituted at C-2, -4 and -6 by oxo groups. Based on a literature review very few articles have been published on 5-Ethyl-5-p-tolylbarbituric acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5-ethyl-5-p-tolylbarbituric acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5-Ethyl-5-p-tolylbarbituric acid 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

HMDB0246784
     RDKit          3D
5-Ethyl-5-p-tolylbarbituric acid
 32 33  0  0  0  0  0  0  0  0999 V2000
   -1.5943   -2.2826   -0.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9602   -1.4455    0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3261   -0.0729    0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1346   -0.1109    0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8042    0.1836   -0.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2056    0.1599   -0.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9179   -0.1598    0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4188   -0.1955    0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2622   -0.4549    1.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8638   -0.4313    1.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575    0.6405    1.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9554   -0.0891    2.4743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9319    2.0273    1.4542 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0570    2.7388    0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2159    3.9965    0.2336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9999    2.0051   -0.9839 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8235    0.6041   -1.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0733   -0.0745   -2.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4203   -3.3508   -0.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7295   -1.9168   -1.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4480   -2.3554   -1.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0721   -1.2712    0.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7623   -1.9239    1.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3217    0.4473   -1.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7221    0.3953   -1.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7957   -0.1777   -0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8279    0.6251    0.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7225   -1.1675    0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8071   -0.7073    2.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3799   -0.6649    2.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9676    2.5209    2.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0894    2.5081   -1.8701 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  3 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17  3  1  0
 10  4  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  5 24  1  0
  6 25  1  0
  8 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
 10 30  1  0
 13 31  1  0
 16 32  1  0
M  END


  Mrv1652309112101482D          

 18 19  0  0  0  0            999 V2000
    0.9966    0.3627    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
    1.2448   -1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -1.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737   -1.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -2.2820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448   -2.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448   -3.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303   -2.2820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303   -1.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842   -1.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4929    0.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0232    0.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8357    0.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1178    0.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875   -0.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    1.4835    0.0000 C   0  0  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
  3 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246784

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1(C(=O)NC(=O)NC1=O)C1=CC=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H14N2O3/c1-3-13(9-6-4-8(2)5-7-9)10(16)14-12(18)15-11(13)17/h4-7H,3H2,1-2H3,(H2,14,15,16,17,18)

> <INCHI_KEY>
ZYJDWGKPBQDCBX-UHFFFAOYSA-N

> <FORMULA>
C13H14N2O3

> <MOLECULAR_WEIGHT>
246.266

> <EXACT_MASS>
246.100442319

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
24.890829043110323

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-ethyl-5-(4-methylphenyl)-1,3-diazinane-2,4,6-trione

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
1.9197515173333333

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.802575785016412

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.136713090190939

> <JCHEM_POLAR_SURFACE_AREA>
75.27000000000001

> <JCHEM_REFRACTIVITY>
64.78750000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-ethyl-5-(4-methylphenyl)-1,3-diazinane-2,4,6-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246784
     RDKit          3D
5-Ethyl-5-p-tolylbarbituric acid
 32 33  0  0  0  0  0  0  0  0999 V2000
   -1.5943   -2.2826   -0.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9602   -1.4455    0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3261   -0.0729    0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1346   -0.1109    0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8042    0.1836   -0.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2056    0.1599   -0.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9179   -0.1598    0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4188   -0.1955    0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2622   -0.4549    1.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8638   -0.4313    1.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575    0.6405    1.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9554   -0.0891    2.4743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9319    2.0273    1.4542 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0570    2.7388    0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2159    3.9965    0.2336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9999    2.0051   -0.9839 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8235    0.6041   -1.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0733   -0.0745   -2.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4203   -3.3508   -0.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7295   -1.9168   -1.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4480   -2.3554   -1.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0721   -1.2712    0.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7623   -1.9239    1.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3217    0.4473   -1.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7221    0.3953   -1.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7957   -0.1777   -0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8279    0.6251    0.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7225   -1.1675    0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8071   -0.7073    2.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3799   -0.6649    2.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9676    2.5209    2.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0894    2.5081   -1.8701 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  3 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17  3  1  0
 10  4  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  5 24  1  0
  6 25  1  0
  8 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
 10 30  1  0
 13 31  1  0
 16 32  1  0
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       1.860   0.677   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.324  -1.950   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.657  -2.720   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.991  -1.950   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       3.657  -4.260   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       2.324  -5.030   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.324  -6.570   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       0.990  -4.260   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       0.990  -2.720   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.344  -1.950   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.313  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.787   0.677   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.777   1.857   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.293   1.589   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.820   0.142   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.830  -1.037   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.283   2.769   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10   12                                             
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9    3   11                                                  
CONECT   11   10                                                            
CONECT   12    3   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   15                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

COMPND    HMDB0246784
HETATM    1  C1  UNL     1      -1.594  -2.283  -0.946  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.960  -1.445   0.233  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.326  -0.073   0.221  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.135  -0.111   0.216  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.804   0.184  -0.947  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.206   0.160  -0.998  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.918  -0.160   0.120  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.419  -0.196   0.103  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.262  -0.455   1.283  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.864  -0.431   1.335  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.758   0.641   1.445  1.00  0.00           C  
HETATM   12  O1  UNL     1      -1.955  -0.089   2.474  1.00  0.00           O  
HETATM   13  N1  UNL     1      -1.932   2.027   1.454  1.00  0.00           N  
HETATM   14  C12 UNL     1      -2.057   2.739   0.240  1.00  0.00           C  
HETATM   15  O2  UNL     1      -2.216   3.996   0.234  1.00  0.00           O  
HETATM   16  N2  UNL     1      -2.000   2.005  -0.984  1.00  0.00           N  
HETATM   17  C13 UNL     1      -1.823   0.604  -1.008  1.00  0.00           C  
HETATM   18  O3  UNL     1      -2.073  -0.075  -2.028  1.00  0.00           O  
HETATM   19  H1  UNL     1      -1.420  -3.351  -0.629  1.00  0.00           H  
HETATM   20  H2  UNL     1      -0.729  -1.917  -1.514  1.00  0.00           H  
HETATM   21  H3  UNL     1      -2.448  -2.355  -1.676  1.00  0.00           H  
HETATM   22  H4  UNL     1      -3.072  -1.271   0.202  1.00  0.00           H  
HETATM   23  H5  UNL     1      -1.762  -1.924   1.206  1.00  0.00           H  
HETATM   24  H6  UNL     1       0.322   0.447  -1.879  1.00  0.00           H  
HETATM   25  H7  UNL     1       2.722   0.395  -1.926  1.00  0.00           H  
HETATM   26  H8  UNL     1       4.796  -0.178  -0.935  1.00  0.00           H  
HETATM   27  H9  UNL     1       4.828   0.625   0.726  1.00  0.00           H  
HETATM   28  H10 UNL     1       4.722  -1.168   0.534  1.00  0.00           H  
HETATM   29  H11 UNL     1       2.807  -0.707   2.167  1.00  0.00           H  
HETATM   30  H12 UNL     1       0.380  -0.665   2.252  1.00  0.00           H  
HETATM   31  H13 UNL     1      -1.968   2.521   2.363  1.00  0.00           H  
HETATM   32  H14 UNL     1      -2.089   2.508  -1.870  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3   22   23
CONECT    3    4   11   17
CONECT    4    5    5   10
CONECT    5    6   24
CONECT    6    7    7   25
CONECT    7    8    9
CONECT    8   26   27   28
CONECT    9   10   10   29
CONECT   10   30
CONECT   11   12   12   13
CONECT   13   14   31
CONECT   14   15   15   16
CONECT   16   17   32
CONECT   17   18   18
END

HMDB0246784
     RDKit          3D
5-Ethyl-5-p-tolylbarbituric acid
 32 33  0  0  0  0  0  0  0  0999 V2000
   -1.5943   -2.2826   -0.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9602   -1.4455    0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3261   -0.0729    0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1346   -0.1109    0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8042    0.1836   -0.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2056    0.1599   -0.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9179   -0.1598    0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4188   -0.1955    0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2622   -0.4549    1.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8638   -0.4313    1.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575    0.6405    1.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9554   -0.0891    2.4743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9319    2.0273    1.4542 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0570    2.7388    0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2159    3.9965    0.2336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9999    2.0051   -0.9839 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8235    0.6041   -1.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0733   -0.0745   -2.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4203   -3.3508   -0.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7295   -1.9168   -1.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4480   -2.3554   -1.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0721   -1.2712    0.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7623   -1.9239    1.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3217    0.4473   -1.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7221    0.3953   -1.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7957   -0.1777   -0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8279    0.6251    0.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7225   -1.1675    0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8071   -0.7073    2.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3799   -0.6649    2.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9676    2.5209    2.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0894    2.5081   -1.8701 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  3 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17  3  1  0
 10  4  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  5 24  1  0
  6 25  1  0
  8 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
 10 30  1  0
 13 31  1  0
 16 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-Ethyl-5-p-tolylbarbitate	Generator
5-Ethyl-5-p-tolylbarbitic acid	Generator

Chemical Formula

C₁₃H₁₄N₂O₃

Average Molecular Weight

246.266

Monoisotopic Molecular Weight

246.100442319

IUPAC Name

5-ethyl-5-(4-methylphenyl)-1,3-diazinane-2,4,6-trione

Traditional Name

5-ethyl-5-(4-methylphenyl)-1,3-diazinane-2,4,6-trione

CAS Registry Number

Not Available

SMILES

CCC1(C(=O)NC(=O)NC1=O)C1=CC=C(C)C=C1

InChI Identifier

InChI=1S/C13H14N2O3/c1-3-13(9-6-4-8(2)5-7-9)10(16)14-12(18)15-11(13)17/h4-7H,3H2,1-2H3,(H2,14,15,16,17,18)

InChI Key

ZYJDWGKPBQDCBX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as barbituric acid derivatives. Barbituric acid derivatives are compounds containing a perhydropyrimidine ring substituted at C-2, -4 and -6 by oxo groups.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Barbituric acid derivatives

Alternative Parents

Substituents

Barbiturate
N-acyl urea
Ureide
Toluene
Monocyclic benzene moiety
1,3-diazinane
Benzenoid
Dicarboximide
Carbonic acid derivative
Urea
Carboxylic acid derivative
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	1.76	ALOGPS
logP	1.92	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	7.14	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.27 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	64.79 m³·mol⁻¹	ChemAxon
Polarizability	24.89 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]+	170.719	30932474
DeepCCS	[M-H]-	168.361	30932474
DeepCCS	[M-2H]-	201.247	30932474
DeepCCS	[M+Na]+	176.812	30932474
AllCCS	[M+H]+	155.8	32859911
AllCCS	[M+H-H2O]+	151.9	32859911
AllCCS	[M+NH4]+	159.5	32859911
AllCCS	[M+Na]+	160.6	32859911
AllCCS	[M-H]-	158.9	32859911
AllCCS	[M+Na-2H]-	158.9	32859911
AllCCS	[M+HCOO]-	158.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Ethyl-5-p-tolylbarbituric acid	CCC1(C(=O)NC(=O)NC1=O)C1=CC=C(C)C=C1	3597.7	Standard polar	33892256
5-Ethyl-5-p-tolylbarbituric acid	CCC1(C(=O)NC(=O)NC1=O)C1=CC=C(C)C=C1	2044.0	Standard non polar	33892256
5-Ethyl-5-p-tolylbarbituric acid	CCC1(C(=O)NC(=O)NC1=O)C1=CC=C(C)C=C1	2065.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-Ethyl-5-p-tolylbarbituric acid,1TMS,isomer #1	CCC1(C2=CC=C(C)C=C2)C(=O)NC(=O)N([Si](C)(C)C)C1=O	2021.0	Semi standard non polar	33892256
5-Ethyl-5-p-tolylbarbituric acid,1TMS,isomer #1	CCC1(C2=CC=C(C)C=C2)C(=O)NC(=O)N([Si](C)(C)C)C1=O	2172.1	Standard non polar	33892256
5-Ethyl-5-p-tolylbarbituric acid,1TMS,isomer #1	CCC1(C2=CC=C(C)C=C2)C(=O)NC(=O)N([Si](C)(C)C)C1=O	3048.2	Standard polar	33892256
5-Ethyl-5-p-tolylbarbituric acid,2TMS,isomer #1	CCC1(C2=CC=C(C)C=C2)C(=O)N([Si](C)(C)C)C(=O)N([Si](C)(C)C)C1=O	1916.2	Semi standard non polar	33892256
5-Ethyl-5-p-tolylbarbituric acid,2TMS,isomer #1	CCC1(C2=CC=C(C)C=C2)C(=O)N([Si](C)(C)C)C(=O)N([Si](C)(C)C)C1=O	2190.7	Standard non polar	33892256
5-Ethyl-5-p-tolylbarbituric acid,2TMS,isomer #1	CCC1(C2=CC=C(C)C=C2)C(=O)N([Si](C)(C)C)C(=O)N([Si](C)(C)C)C1=O	2650.0	Standard polar	33892256
5-Ethyl-5-p-tolylbarbituric acid,1TBDMS,isomer #1	CCC1(C2=CC=C(C)C=C2)C(=O)NC(=O)N([Si](C)(C)C(C)(C)C)C1=O	2264.6	Semi standard non polar	33892256
5-Ethyl-5-p-tolylbarbituric acid,1TBDMS,isomer #1	CCC1(C2=CC=C(C)C=C2)C(=O)NC(=O)N([Si](C)(C)C(C)(C)C)C1=O	2393.6	Standard non polar	33892256
5-Ethyl-5-p-tolylbarbituric acid,1TBDMS,isomer #1	CCC1(C2=CC=C(C)C=C2)C(=O)NC(=O)N([Si](C)(C)C(C)(C)C)C1=O	3089.1	Standard polar	33892256
5-Ethyl-5-p-tolylbarbituric acid,2TBDMS,isomer #1	CCC1(C2=CC=C(C)C=C2)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	2410.5	Semi standard non polar	33892256
5-Ethyl-5-p-tolylbarbituric acid,2TBDMS,isomer #1	CCC1(C2=CC=C(C)C=C2)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	2633.6	Standard non polar	33892256
5-Ethyl-5-p-tolylbarbituric acid,2TBDMS,isomer #1	CCC1(C2=CC=C(C)C=C2)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	2788.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Ethyl-5-p-tolylbarbituric acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-2980000000-6d0bd9be049d1a41d91f	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Ethyl-5-p-tolylbarbituric acid 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 - 5-Ethyl-5-p-tolylbarbituric acid 10V, Positive-QTOF	splash10-0002-0190000000-e0cd0a22936323cb0f74	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Ethyl-5-p-tolylbarbituric acid 20V, Positive-QTOF	splash10-001i-1920000000-72de2bd672794228669c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Ethyl-5-p-tolylbarbituric acid 40V, Positive-QTOF	splash10-001l-5910000000-670a2245c522696325cf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Ethyl-5-p-tolylbarbituric acid 10V, Negative-QTOF	splash10-0006-9400000000-39ff4395a328d9e6fcbd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Ethyl-5-p-tolylbarbituric acid 20V, Negative-QTOF	splash10-0006-9100000000-23b5f0153484b95c87f0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Ethyl-5-p-tolylbarbituric acid 40V, Negative-QTOF	splash10-0006-9000000000-0569da4d0153f0375ff1	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

94110

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

104245

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 5-Ethyl-5-p-tolylbarbituric acid (HMDB0246784)

MOL for HMDB0246784 (5-Ethyl-5-p-tolylbarbituric acid)

3D MOL for HMDB0246784 (5-Ethyl-5-p-tolylbarbituric acid)

3D SDF for HMDB0246784 (5-Ethyl-5-p-tolylbarbituric acid)

3D-SDF for HMDB0246784 (5-Ethyl-5-p-tolylbarbituric acid)

PDB for HMDB0246784 (5-Ethyl-5-p-tolylbarbituric acid)

3D PDB for HMDB0246784 (5-Ethyl-5-p-tolylbarbituric acid)

SMILES for HMDB0246784 (5-Ethyl-5-p-tolylbarbituric acid)

INCHI for HMDB0246784 (5-Ethyl-5-p-tolylbarbituric acid)

Structure for HMDB0246784 (5-Ethyl-5-p-tolylbarbituric acid)

3D Structure for HMDB0246784 (5-Ethyl-5-p-tolylbarbituric acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra