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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:23:31 UTC

Update Date

2021-09-26 23:04:00 UTC

HMDB ID

HMDB0251777

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Emorfazone

Description

4-ethoxy-2-methyl-5-(morpholin-4-yl)-2,3-dihydropyridazin-3-one, also known as pentoil, belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group. 4-ethoxy-2-methyl-5-(morpholin-4-yl)-2,3-dihydropyridazin-3-one is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Emorfazone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Emorfazone 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

HMDB0251777
     RDKit          3D
Emorfazone
 34 35  0  0  0  0  0  0  0  0999 V2000
    2.0379    2.5951    0.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6549    2.3999    0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6140    1.4051   -0.8530 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9866    0.1263   -0.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0064   -0.7436   -0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3457   -0.3510    0.0907 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1989    0.1207   -0.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6111   -0.3869   -0.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9817   -0.7455    0.4287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3382   -0.0111    1.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9035   -0.4406    1.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4355   -2.0193    0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7183   -2.4001    0.0903 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6490   -1.5737   -0.3554 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0284   -2.0192   -0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2779   -0.3230   -0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2034    0.4391   -1.0889 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4090    1.6941    1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7283    2.9564   -0.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9683    3.4206    1.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3387    3.3510   -0.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0363    2.1677    0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8344   -0.1177   -1.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2106    1.2406   -0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7498   -1.2884   -1.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2807    0.4123   -1.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4820    1.0615    1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7923   -0.3517    2.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9042   -1.5443    1.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2724    0.1297    2.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2894   -2.7429    0.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0925   -3.0870   -0.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6895   -1.4829    0.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3927   -1.8910   -1.5436 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  5 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 16  4  1  0
 11  6  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 15 32  1  0
 15 33  1  0
 15 34  1  0
M  END

  Mrv1572004221603172D          

 17 18  0  0  0  0            999 V2000
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -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   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12  8  2  0  0  0  0
 13  2  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14  4  1  0  0  0  0
 14  5  1  0  0  0  0
 14  9  1  0  0  0  0
 15 11  2  0  0  0  0
 16  6  1  0  0  0  0
 16  7  1  0  0  0  0
 17  3  1  0  0  0  0
 17 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251777

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC1=C(C=NN(C)C1=O)N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C11H17N3O3/c1-3-17-10-9(8-12-13(2)11(10)15)14-4-6-16-7-5-14/h8H,3-7H2,1-2H3

> <INCHI_KEY>
URJQOOISAKEBKW-UHFFFAOYSA-N

> <FORMULA>
C11H17N3O3

> <MOLECULAR_WEIGHT>
239.275

> <EXACT_MASS>
239.126991419

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
24.980935330652233

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-ethoxy-2-methyl-5-(morpholin-4-yl)-2,3-dihydropyridazin-3-one

> <ALOGPS_LOGP>
-0.17

> <JCHEM_LOGP>
-0.39336304266666644

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2569353885458066

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
65.09350000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
emorfazone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251777
     RDKit          3D
Emorfazone
 34 35  0  0  0  0  0  0  0  0999 V2000
    2.0379    2.5951    0.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6549    2.3999    0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6140    1.4051   -0.8530 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9866    0.1263   -0.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0064   -0.7436   -0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3457   -0.3510    0.0907 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1989    0.1207   -0.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6111   -0.3869   -0.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9817   -0.7455    0.4287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3382   -0.0111    1.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9035   -0.4406    1.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4355   -2.0193    0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7183   -2.4001    0.0903 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6490   -1.5737   -0.3554 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0284   -2.0192   -0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2779   -0.3230   -0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2034    0.4391   -1.0889 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4090    1.6941    1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7283    2.9564   -0.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9683    3.4206    1.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3387    3.3510   -0.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0363    2.1677    0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8344   -0.1177   -1.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2106    1.2406   -0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7498   -1.2884   -1.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2807    0.4123   -1.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4820    1.0615    1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7923   -0.3517    2.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9042   -1.5443    1.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2724    0.1297    2.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2894   -2.7429    0.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0925   -3.0870   -0.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6895   -1.4829    0.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3927   -1.8910   -1.5436 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  5 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 16  4  1  0
 11  6  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 15 32  1  0
 15 33  1  0
 15 34  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       1.334   2.310   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   13                                                            
CONECT    3    1   17                                                       
CONECT    4    6   14                                                       
CONECT    5    7   14                                                       
CONECT    6    4   16                                                       
CONECT    7    5   16                                                       
CONECT    8    9   12                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   17                                                  
CONECT   11   10   13   15                                                  
CONECT   12    8   13                                                       
CONECT   13    2   11   12                                                  
CONECT   14    4    5    9                                                  
CONECT   15   11                                                            
CONECT   16    6    7                                                       
CONECT   17    3   10                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0251777
HETATM    1  C1  UNL     1       2.038   2.595   0.693  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.655   2.400   0.133  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.614   1.405  -0.853  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.987   0.126  -0.536  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.006  -0.744  -0.067  1.00  0.00           C  
HETATM    6  N1  UNL     1      -1.346  -0.351   0.091  1.00  0.00           N  
HETATM    7  C5  UNL     1      -2.199   0.121  -0.950  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.611  -0.387  -0.849  1.00  0.00           C  
HETATM    9  O2  UNL     1      -3.982  -0.746   0.429  1.00  0.00           O  
HETATM   10  C7  UNL     1      -3.338  -0.011   1.418  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.904  -0.441   1.437  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.435  -2.019   0.237  1.00  0.00           C  
HETATM   13  N2  UNL     1       1.718  -2.400   0.090  1.00  0.00           N  
HETATM   14  N3  UNL     1       2.649  -1.574  -0.355  1.00  0.00           N  
HETATM   15  C10 UNL     1       4.028  -2.019  -0.502  1.00  0.00           C  
HETATM   16  C11 UNL     1       2.278  -0.323  -0.664  1.00  0.00           C  
HETATM   17  O3  UNL     1       3.203   0.439  -1.089  1.00  0.00           O  
HETATM   18  H1  UNL     1       2.409   1.694   1.220  1.00  0.00           H  
HETATM   19  H2  UNL     1       2.728   2.956  -0.102  1.00  0.00           H  
HETATM   20  H3  UNL     1       1.968   3.421   1.462  1.00  0.00           H  
HETATM   21  H4  UNL     1       0.339   3.351  -0.348  1.00  0.00           H  
HETATM   22  H5  UNL     1      -0.036   2.168   0.992  1.00  0.00           H  
HETATM   23  H6  UNL     1      -1.834  -0.118  -1.974  1.00  0.00           H  
HETATM   24  H7  UNL     1      -2.211   1.241  -0.890  1.00  0.00           H  
HETATM   25  H8  UNL     1      -3.750  -1.288  -1.500  1.00  0.00           H  
HETATM   26  H9  UNL     1      -4.281   0.412  -1.223  1.00  0.00           H  
HETATM   27  H10 UNL     1      -3.482   1.061   1.273  1.00  0.00           H  
HETATM   28  H11 UNL     1      -3.792  -0.352   2.391  1.00  0.00           H  
HETATM   29  H12 UNL     1      -1.904  -1.544   1.679  1.00  0.00           H  
HETATM   30  H13 UNL     1      -1.272   0.130   2.140  1.00  0.00           H  
HETATM   31  H14 UNL     1      -0.289  -2.743   0.609  1.00  0.00           H  
HETATM   32  H15 UNL     1       4.093  -3.087  -0.252  1.00  0.00           H  
HETATM   33  H16 UNL     1       4.690  -1.483   0.233  1.00  0.00           H  
HETATM   34  H17 UNL     1       4.393  -1.891  -1.544  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   21   22
CONECT    3    4
CONECT    4    5    5   16
CONECT    5    6   12
CONECT    6    7   11
CONECT    7    8   23   24
CONECT    8    9   25   26
CONECT    9   10
CONECT   10   11   27   28
CONECT   11   29   30
CONECT   12   13   13   31
CONECT   13   14
CONECT   14   15   16
CONECT   15   32   33   34
CONECT   16   17   17
END

HMDB0251777
     RDKit          3D
Emorfazone
 34 35  0  0  0  0  0  0  0  0999 V2000
    2.0379    2.5951    0.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6549    2.3999    0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6140    1.4051   -0.8530 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9866    0.1263   -0.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0064   -0.7436   -0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3457   -0.3510    0.0907 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1989    0.1207   -0.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6111   -0.3869   -0.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9817   -0.7455    0.4287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3382   -0.0111    1.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9035   -0.4406    1.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4355   -2.0193    0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7183   -2.4001    0.0903 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6490   -1.5737   -0.3554 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0284   -2.0192   -0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2779   -0.3230   -0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2034    0.4391   -1.0889 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4090    1.6941    1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7283    2.9564   -0.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9683    3.4206    1.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3387    3.3510   -0.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0363    2.1677    0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8344   -0.1177   -1.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2106    1.2406   -0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7498   -1.2884   -1.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2807    0.4123   -1.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4820    1.0615    1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7923   -0.3517    2.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9042   -1.5443    1.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2724    0.1297    2.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2894   -2.7429    0.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0925   -3.0870   -0.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6895   -1.4829    0.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3927   -1.8910   -1.5436 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  5 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 16  4  1  0
 11  6  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 15 32  1  0
 15 33  1  0
 15 34  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Pentoil	Kegg
4-Ethoxy-2-methyl-5-morpholino-3(2H)-pyridazinone	MeSH

Chemical Formula

C₁₁H₁₇N₃O₃

Average Molecular Weight

239.275

Monoisotopic Molecular Weight

239.126991419

IUPAC Name

4-ethoxy-2-methyl-5-(morpholin-4-yl)-2,3-dihydropyridazin-3-one

Traditional Name

emorfazone

CAS Registry Number

Not Available

SMILES

CCOC1=C(C=NN(C)C1=O)N1CCOCC1

InChI Identifier

InChI=1S/C11H17N3O3/c1-3-17-10-9(8-12-13(2)11(10)15)14-4-6-16-7-5-14/h8H,3-7H2,1-2H3

InChI Key

URJQOOISAKEBKW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Dialkylarylamines

Alternative Parents

Substituents

Dialkylarylamine
Alkyl aryl ether
Aminopyridazine
Pyridazinone
Morpholine
Oxazinane
Pyridazine
Heteroaromatic compound
Vinylogous amide
Lactam
Azacycle
Oxacycle
Ether
Dialkyl ether
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Organopnictogen 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)

Source

Exogenous

Exogenous (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	-0.17	ALOGPS
logP	-0.39	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	65.09 m³·mol⁻¹	ChemAxon
Polarizability	24.98 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]+	153.338	30932474
DeepCCS	[M-H]-	150.98	30932474
DeepCCS	[M-2H]-	184.5	30932474
DeepCCS	[M+Na]+	159.53	30932474
AllCCS	[M+H]+	152.5	32859911
AllCCS	[M+H-H2O]+	148.7	32859911
AllCCS	[M+NH4]+	156.2	32859911
AllCCS	[M+Na]+	157.2	32859911
AllCCS	[M-H]-	156.4	32859911
AllCCS	[M+Na-2H]-	156.7	32859911
AllCCS	[M+HCOO]-	157.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Emorfazone	CCOC1=C(C=NN(C)C1=O)N1CCOCC1	2253.0	Standard polar	33892256
Emorfazone	CCOC1=C(C=NN(C)C1=O)N1CCOCC1	2020.7	Standard non polar	33892256
Emorfazone	CCOC1=C(C=NN(C)C1=O)N1CCOCC1	2013.5	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 - Emorfazone GC-MS (Non-derivatized) - 70eV, Positive	splash10-03ed-0960000000-569eccd782af4c1d2c84	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Emorfazone 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 - Emorfazone 10V, Positive-QTOF	splash10-0006-0190000000-e14a76a20fef632afed6	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emorfazone 20V, Positive-QTOF	splash10-01ox-1920000000-ab2bef094a257308a98b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emorfazone 40V, Positive-QTOF	splash10-06vj-9800000000-31222971cbbf23cf685c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emorfazone 10V, Negative-QTOF	splash10-000i-3290000000-f1b2ee18642d7258a35d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emorfazone 20V, Negative-QTOF	splash10-03di-5900000000-e6dc51341efe88b71990	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emorfazone 40V, Negative-QTOF	splash10-004m-9500000000-c7fc653a77840a3de68a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emorfazone 10V, Positive-QTOF	splash10-0006-0090000000-039dd5a8c5434a1db9e8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emorfazone 20V, Positive-QTOF	splash10-01ox-0290000000-36f8d652163cd6e95ba7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emorfazone 40V, Positive-QTOF	splash10-0gxt-2900000000-b53a4bcebbb3f7b2f2f6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emorfazone 10V, Negative-QTOF	splash10-000i-0090000000-e5f040d965c8dedababb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emorfazone 20V, Negative-QTOF	splash10-08gj-2930000000-4827f6933077edfb3bf4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emorfazone 40V, Negative-QTOF	splash10-00al-4910000000-f3ae47d05047dec5dd25	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3221

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 Emorfazone (HMDB0251777)

MOL for HMDB0251777 (Emorfazone)

3D MOL for HMDB0251777 (Emorfazone)

3D SDF for HMDB0251777 (Emorfazone)

3D-SDF for HMDB0251777 (Emorfazone)

PDB for HMDB0251777 (Emorfazone)

3D PDB for HMDB0251777 (Emorfazone)

SMILES for HMDB0251777 (Emorfazone)

INCHI for HMDB0251777 (Emorfazone)

Structure for HMDB0251777 (Emorfazone)

3D Structure for HMDB0251777 (Emorfazone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra