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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:50:51 UTC

Update Date

2021-09-26 23:06:36 UTC

HMDB ID

HMDB0253409

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Imepitoin

Description

Imepitoin, also known as pexion, belongs to the class of organic compounds known as chlorobenzenes. Chlorobenzenes are compounds containing one or more chlorine atoms attached to a benzene moiety. Based on a literature review a significant number of articles have been published on Imepitoin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Imepitoin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Imepitoin 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

HMDB0253409
     RDKit          3D
Imepitoin
 33 35  0  0  0  0  0  0  0  0999 V2000
    1.6107    2.9072    0.2454 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9406    1.8239    0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4863    1.7914    0.2423 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8884    0.5745    0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2833    0.2250    0.1580 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2657    1.2154    0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5733    0.9088   -0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0697   -0.3387    0.2622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1038   -1.2851    0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8006   -1.0548   -0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2593   -0.3214   -0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4340    0.5259   -0.0338 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7851    0.1179   -0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8507    0.9218    0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1801    0.5121    0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4687   -0.7680   -0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1098   -1.3633   -0.4596 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4122   -1.5878   -0.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0925   -1.1800   -0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9055    2.1824    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3462    1.2896    1.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5100    1.0717   -1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3112    1.6602    0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9588   -1.3466    1.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4387   -2.3179    0.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1204   -1.8910    0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0448   -1.0626   -1.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2510   -1.1106    0.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1365   -0.7674   -1.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418    1.9518    0.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9644    1.1937    0.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6608   -2.5988   -0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3084   -1.8794   -0.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  4 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 12  2  1  0
 19 13  1  0
 10  5  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 14 30  1  0
 15 31  1  0
 18 32  1  0
 19 33  1  0
M  END

  Mrv1652309112113512D          

 19 21  0  0  0  0            999 V2000
    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 O   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 N   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
    1.3819   -1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -5.1768    0.0000 Cl  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  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253409

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=CC=C(C=C1)N1CC(=NC1=O)N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C13H14ClN3O2/c14-10-1-3-11(4-2-10)17-9-12(15-13(17)18)16-5-7-19-8-6-16/h1-4H,5-9H2

> <INCHI_KEY>
IQHYCZKIFIHTAI-UHFFFAOYSA-N

> <FORMULA>
C13H14ClN3O2

> <MOLECULAR_WEIGHT>
279.72

> <EXACT_MASS>
279.0774544

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
28.468246004902642

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-chlorophenyl)-4-(morpholin-4-yl)-2,5-dihydro-1H-imidazol-2-one

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
0.974268593333333

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.658756674565346

> <JCHEM_PKA_STRONGEST_BASIC>
-0.05580793506629966

> <JCHEM_POLAR_SURFACE_AREA>
45.14

> <JCHEM_REFRACTIVITY>
71.6482

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
imepitoin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253409
     RDKit          3D
Imepitoin
 33 35  0  0  0  0  0  0  0  0999 V2000
    1.6107    2.9072    0.2454 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9406    1.8239    0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4863    1.7914    0.2423 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8884    0.5745    0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2833    0.2250    0.1580 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2657    1.2154    0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5733    0.9088   -0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0697   -0.3387    0.2622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1038   -1.2851    0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8006   -1.0548   -0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2593   -0.3214   -0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4340    0.5259   -0.0338 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7851    0.1179   -0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8507    0.9218    0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1801    0.5121    0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4687   -0.7680   -0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1098   -1.3633   -0.4596 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4122   -1.5878   -0.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0925   -1.1800   -0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9055    2.1824    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3462    1.2896    1.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5100    1.0717   -1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3112    1.6602    0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9588   -1.3466    1.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4387   -2.3179    0.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1204   -1.8910    0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0448   -1.0626   -1.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2510   -1.1106    0.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1365   -0.7674   -1.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418    1.9518    0.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9644    1.1937    0.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6608   -2.5988   -0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3084   -1.8794   -0.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  4 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 12  2  1  0
 19 13  1  0
 10  5  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 14 30  1  0
 15 31  1  0
 18 32  1  0
 19 33  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       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       2.580  -3.215   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       2.104  -4.680   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.009  -5.926   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       0.564  -4.680   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       0.088  -3.215   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.342  -5.926   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.285  -7.333   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.620  -8.578   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.152  -8.417   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.778  -7.011   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.873  -5.765   0.000  0.00  0.00           C+0
HETATM   19 Cl   UNK     0      -3.057  -9.663   0.000  0.00  0.00          Cl+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11    7                                                       
CONECT   13   11   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19   16                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   42    0
END

COMPND    HMDB0253409
HETATM    1  O1  UNL     1       1.611   2.907   0.245  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.941   1.824   0.157  1.00  0.00           C  
HETATM    3  N1  UNL     1      -0.486   1.791   0.242  1.00  0.00           N  
HETATM    4  C2  UNL     1      -0.888   0.575   0.112  1.00  0.00           C  
HETATM    5  N2  UNL     1      -2.283   0.225   0.158  1.00  0.00           N  
HETATM    6  C3  UNL     1      -3.266   1.215   0.604  1.00  0.00           C  
HETATM    7  C4  UNL     1      -4.573   0.909  -0.090  1.00  0.00           C  
HETATM    8  O2  UNL     1      -5.070  -0.339   0.262  1.00  0.00           O  
HETATM    9  C5  UNL     1      -4.104  -1.285   0.515  1.00  0.00           C  
HETATM   10  C6  UNL     1      -2.801  -1.055  -0.218  1.00  0.00           C  
HETATM   11  C7  UNL     1       0.259  -0.321  -0.106  1.00  0.00           C  
HETATM   12  N3  UNL     1       1.434   0.526  -0.034  1.00  0.00           N  
HETATM   13  C8  UNL     1       2.785   0.118  -0.125  1.00  0.00           C  
HETATM   14  C9  UNL     1       3.851   0.922   0.172  1.00  0.00           C  
HETATM   15  C10 UNL     1       5.180   0.512   0.086  1.00  0.00           C  
HETATM   16  C11 UNL     1       5.469  -0.768  -0.321  1.00  0.00           C  
HETATM   17 CL1  UNL     1       7.110  -1.363  -0.460  1.00  0.00          CL  
HETATM   18  C12 UNL     1       4.412  -1.588  -0.624  1.00  0.00           C  
HETATM   19  C13 UNL     1       3.092  -1.180  -0.536  1.00  0.00           C  
HETATM   20  H1  UNL     1      -2.905   2.182   0.128  1.00  0.00           H  
HETATM   21  H2  UNL     1      -3.346   1.290   1.683  1.00  0.00           H  
HETATM   22  H3  UNL     1      -4.510   1.072  -1.185  1.00  0.00           H  
HETATM   23  H4  UNL     1      -5.311   1.660   0.292  1.00  0.00           H  
HETATM   24  H5  UNL     1      -3.959  -1.347   1.629  1.00  0.00           H  
HETATM   25  H6  UNL     1      -4.439  -2.318   0.196  1.00  0.00           H  
HETATM   26  H7  UNL     1      -2.120  -1.891   0.027  1.00  0.00           H  
HETATM   27  H8  UNL     1      -3.045  -1.063  -1.301  1.00  0.00           H  
HETATM   28  H9  UNL     1       0.251  -1.111   0.667  1.00  0.00           H  
HETATM   29  H10 UNL     1       0.136  -0.767  -1.114  1.00  0.00           H  
HETATM   30  H11 UNL     1       3.642   1.952   0.506  1.00  0.00           H  
HETATM   31  H12 UNL     1       5.964   1.194   0.335  1.00  0.00           H  
HETATM   32  H13 UNL     1       4.661  -2.599  -0.944  1.00  0.00           H  
HETATM   33  H14 UNL     1       2.308  -1.879  -0.793  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4    4
CONECT    4    5   11
CONECT    5    6   10
CONECT    6    7   20   21
CONECT    7    8   22   23
CONECT    8    9
CONECT    9   10   24   25
CONECT   10   26   27
CONECT   11   12   28   29
CONECT   12   13
CONECT   13   14   14   19
CONECT   14   15   30
CONECT   15   16   16   31
CONECT   16   17   18
CONECT   18   19   19   32
CONECT   19   33
END

HMDB0253409
     RDKit          3D
Imepitoin
 33 35  0  0  0  0  0  0  0  0999 V2000
    1.6107    2.9072    0.2454 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9406    1.8239    0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4863    1.7914    0.2423 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8884    0.5745    0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2833    0.2250    0.1580 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2657    1.2154    0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5733    0.9088   -0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0697   -0.3387    0.2622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1038   -1.2851    0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8006   -1.0548   -0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2593   -0.3214   -0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4340    0.5259   -0.0338 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7851    0.1179   -0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8507    0.9218    0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1801    0.5121    0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4687   -0.7680   -0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1098   -1.3633   -0.4596 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4122   -1.5878   -0.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0925   -1.1800   -0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9055    2.1824    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3462    1.2896    1.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5100    1.0717   -1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3112    1.6602    0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9588   -1.3466    1.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4387   -2.3179    0.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1204   -1.8910    0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0448   -1.0626   -1.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2510   -1.1106    0.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1365   -0.7674   -1.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418    1.9518    0.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9644    1.1937    0.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6608   -2.5988   -0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3084   -1.8794   -0.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  4 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 12  2  1  0
 19 13  1  0
 10  5  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 14 30  1  0
 15 31  1  0
 18 32  1  0
 19 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Pexion	HMDB

Chemical Formula

C₁₃H₁₄ClN₃O₂

Average Molecular Weight

279.72

Monoisotopic Molecular Weight

279.0774544

IUPAC Name

1-(4-chlorophenyl)-4-(morpholin-4-yl)-2,5-dihydro-1H-imidazol-2-one

Traditional Name

imepitoin

CAS Registry Number

Not Available

SMILES

ClC1=CC=C(C=C1)N1CC(=NC1=O)N1CCOCC1

InChI Identifier

InChI=1S/C13H14ClN3O2/c14-10-1-3-11(4-2-10)17-9-12(15-13(17)18)16-5-7-19-8-6-16/h1-4H,5-9H2

InChI Key

IQHYCZKIFIHTAI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as chlorobenzenes. Chlorobenzenes are compounds containing one or more chlorine atoms attached to a benzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Halobenzenes

Direct Parent

Chlorobenzenes

Alternative Parents

Substituents

Chlorobenzene
Aryl chloride
Aryl halide
Morpholine
Oxazinane
3-imidazoline
Amidine
Carboxylic acid amidine
Dialkyl ether
Ether
Oxacycle
Azacycle
Carboximidamide
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxygen compound
Organohalogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Carbonyl group
Amine
Organic oxide
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

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	ALOGPS
logP	0.97	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	16.66	ChemAxon
pKa (Strongest Basic)	-0.056	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	45.14 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	71.65 m³·mol⁻¹	ChemAxon
Polarizability	28.47 Å³	ChemAxon
Number of Rings	3	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]+	162.351	30932474
DeepCCS	[M-H]-	159.956	30932474
DeepCCS	[M-2H]-	192.84	30932474
DeepCCS	[M+Na]+	168.349	30932474
AllCCS	[M+H]+	161.8	32859911
AllCCS	[M+H-H2O]+	158.3	32859911
AllCCS	[M+NH4]+	165.1	32859911
AllCCS	[M+Na]+	166.0	32859911
AllCCS	[M-H]-	163.7	32859911
AllCCS	[M+Na-2H]-	163.5	32859911
AllCCS	[M+HCOO]-	163.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Imepitoin	ClC1=CC=C(C=C1)N1CC(=NC1=O)N1CCOCC1	3604.0	Standard polar	33892256
Imepitoin	ClC1=CC=C(C=C1)N1CC(=NC1=O)N1CCOCC1	2626.1	Standard non polar	33892256
Imepitoin	ClC1=CC=C(C=C1)N1CC(=NC1=O)N1CCOCC1	2673.6	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 - Imepitoin GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-6290000000-a5c37a25573a0b217bb3	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Imepitoin 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 - Imepitoin 10V, Positive-QTOF	splash10-001i-0090000000-c7afa2cff73eb564442b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Imepitoin 20V, Positive-QTOF	splash10-001i-0090000000-e5829399e93e21d20b86	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Imepitoin 40V, Positive-QTOF	splash10-0006-1910000000-54a0302fb83269f35c8e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Imepitoin 10V, Negative-QTOF	splash10-004i-0090000000-be82f3d3808d0c47da3e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Imepitoin 20V, Negative-QTOF	splash10-004l-4590000000-55b1f4ea7a2471823370	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Imepitoin 40V, Negative-QTOF	splash10-001i-9320000000-4380db8087f16b122eb6	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

2340703

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Imepitoin

METLIN ID

Not Available

PubChem Compound

3083511

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 Imepitoin (HMDB0253409)

MOL for HMDB0253409 (Imepitoin)

3D MOL for HMDB0253409 (Imepitoin)

3D SDF for HMDB0253409 (Imepitoin)

3D-SDF for HMDB0253409 (Imepitoin)

PDB for HMDB0253409 (Imepitoin)

3D PDB for HMDB0253409 (Imepitoin)

SMILES for HMDB0253409 (Imepitoin)

INCHI for HMDB0253409 (Imepitoin)

Structure for HMDB0253409 (Imepitoin)

3D Structure for HMDB0253409 (Imepitoin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra