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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:12:28 UTC

Update Date

2021-09-26 22:55:03 UTC

HMDB ID

HMDB0246171

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-(3-Chloro-4-morpholinophenyl)-N'-hydroxyformimidamide

Description

N-(3-Chloro-4-morpholinophenyl)-N'-hydroxyformimidamide belongs to the class of organic compounds known as phenylmorpholines. These are aromatic compounds containing a morpholine ring and a benzene ring linked to each other through a CC or a CN bond. Based on a literature review very few articles have been published on N-(3-Chloro-4-morpholinophenyl)-N'-hydroxyformimidamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-(3-chloro-4-morpholinophenyl)-n'-hydroxyformimidamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-(3-Chloro-4-morpholinophenyl)-N'-hydroxyformimidamide 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

HMDB0246171
     RDKit          3D
N-(3-Chloro-4-morpholinophenyl)-N'-hydroxyformimidamide
 31 32  0  0  0  0  0  0  0  0999 V2000
    4.6727   -0.7903    2.4154 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2382   -0.0271    1.3646 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6858   -0.2676    0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8507   -0.3272   -0.9504 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4506   -0.1597   -0.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7820    0.7067   -1.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4244    0.9070   -1.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2718    0.2210   -0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6665    0.4123   -0.3580 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2288    0.9030    0.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3374    0.0117    1.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5437   -1.0435    0.4525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7286   -0.6683   -0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5902    0.1387   -1.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3599   -0.6451    0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4635   -1.5239    1.6287 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7369   -0.8216    0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524   -1.6562    2.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5689    0.7271    1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7461   -0.3977   -0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3532    1.2196   -2.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125    1.5935   -2.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4580    1.0736    1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6389    1.9166    0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1639   -0.4267    2.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2933    0.5985    1.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7820   -1.6119   -1.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7144   -0.1714   -1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1005   -0.3637   -2.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0017    1.1460   -1.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2738   -1.4961    0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  8 15  1  0
 15 16  1  0
 15 17  2  0
 17  5  1  0
 14  9  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  6 21  1  0
  7 22  1  0
 10 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 13 27  1  0
 13 28  1  0
 14 29  1  0
 14 30  1  0
 17 31  1  0
M  END


  Mrv1652309112101122D          

 17 18  0  0  0  0            999 V2000
    1.4289   -1.6500    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
    0.7145   -2.8875    0.0000 O   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
    0.0000   -1.6500    0.0000 C   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   -0.4125    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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    2.0625    0.0000 N   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
    1.4289    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 13 10  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246171

> <DATABASE_NAME>
hmdb

> <SMILES>
ONC=NC1=CC(Cl)=C(C=C1)N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14ClN3O2/c12-10-7-9(13-8-14-16)1-2-11(10)15-3-5-17-6-4-15/h1-2,7-8,16H,3-6H2,(H,13,14)

> <INCHI_KEY>
ZTXADXBIGLLOFX-UHFFFAOYSA-N

> <FORMULA>
C11H14ClN3O2

> <MOLECULAR_WEIGHT>
255.7

> <EXACT_MASS>
255.0774544

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
25.712003602845094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N'-[3-chloro-4-(morpholin-4-yl)phenyl]-N-hydroxymethanimidamide

> <ALOGPS_LOGP>
1.37

> <JCHEM_LOGP>
1.5951778879999998

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.98831662770769

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.383194187806144

> <JCHEM_PKA_STRONGEST_BASIC>
8.544168403131444

> <JCHEM_POLAR_SURFACE_AREA>
57.09

> <JCHEM_REFRACTIVITY>
79.4084

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N'-[3-chloro-4-(morpholin-4-yl)phenyl]-N-hydroxymethanimidamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246171
     RDKit          3D
N-(3-Chloro-4-morpholinophenyl)-N'-hydroxyformimidamide
 31 32  0  0  0  0  0  0  0  0999 V2000
    4.6727   -0.7903    2.4154 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2382   -0.0271    1.3646 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6858   -0.2676    0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8507   -0.3272   -0.9504 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4506   -0.1597   -0.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7820    0.7067   -1.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4244    0.9070   -1.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2718    0.2210   -0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6665    0.4123   -0.3580 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2288    0.9030    0.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3374    0.0117    1.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5437   -1.0435    0.4525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7286   -0.6683   -0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5902    0.1387   -1.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3599   -0.6451    0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4635   -1.5239    1.6287 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7369   -0.8216    0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524   -1.6562    2.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5689    0.7271    1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7461   -0.3977   -0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3532    1.2196   -2.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125    1.5935   -2.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4580    1.0736    1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6389    1.9166    0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1639   -0.4267    2.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2933    0.5985    1.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7820   -1.6119   -1.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7144   -0.1714   -1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1005   -0.3637   -2.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0017    1.1460   -1.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2738   -1.4961    0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  8 15  1  0
 15 16  1  0
 15 17  2  0
 17  5  1  0
 14  9  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  6 21  1  0
  7 22  1  0
 10 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 13 27  1  0
 13 28  1  0
 14 29  1  0
 14 30  1  0
 17 31  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       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.334  -0.770   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       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   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  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       2.667   6.160   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   17 Cl   UNK     0      -1.334  -0.770   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   17                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13   10   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17    8                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0246171
HETATM    1  O1  UNL     1       4.673  -0.790   2.415  1.00  0.00           O  
HETATM    2  N1  UNL     1       4.238  -0.027   1.365  1.00  0.00           N  
HETATM    3  C1  UNL     1       4.686  -0.268   0.033  1.00  0.00           C  
HETATM    4  N2  UNL     1       3.851  -0.327  -0.950  1.00  0.00           N  
HETATM    5  C2  UNL     1       2.451  -0.160  -0.775  1.00  0.00           C  
HETATM    6  C3  UNL     1       1.782   0.707  -1.627  1.00  0.00           C  
HETATM    7  C4  UNL     1       0.424   0.907  -1.502  1.00  0.00           C  
HETATM    8  C5  UNL     1      -0.272   0.221  -0.500  1.00  0.00           C  
HETATM    9  N3  UNL     1      -1.667   0.412  -0.358  1.00  0.00           N  
HETATM   10  C6  UNL     1      -2.229   0.903   0.878  1.00  0.00           C  
HETATM   11  C7  UNL     1      -3.337   0.012   1.310  1.00  0.00           C  
HETATM   12  O2  UNL     1      -3.544  -1.044   0.452  1.00  0.00           O  
HETATM   13  C8  UNL     1      -3.729  -0.668  -0.859  1.00  0.00           C  
HETATM   14  C9  UNL     1      -2.590   0.139  -1.436  1.00  0.00           C  
HETATM   15  C10 UNL     1       0.360  -0.645   0.360  1.00  0.00           C  
HETATM   16 CL1  UNL     1      -0.464  -1.524   1.629  1.00  0.00          CL  
HETATM   17  C11 UNL     1       1.737  -0.822   0.202  1.00  0.00           C  
HETATM   18  H1  UNL     1       4.952  -1.656   2.043  1.00  0.00           H  
HETATM   19  H2  UNL     1       3.569   0.727   1.610  1.00  0.00           H  
HETATM   20  H3  UNL     1       5.746  -0.398  -0.122  1.00  0.00           H  
HETATM   21  H4  UNL     1       2.353   1.220  -2.389  1.00  0.00           H  
HETATM   22  H5  UNL     1      -0.113   1.594  -2.174  1.00  0.00           H  
HETATM   23  H6  UNL     1      -1.458   1.074   1.656  1.00  0.00           H  
HETATM   24  H7  UNL     1      -2.639   1.917   0.648  1.00  0.00           H  
HETATM   25  H8  UNL     1      -3.164  -0.427   2.332  1.00  0.00           H  
HETATM   26  H9  UNL     1      -4.293   0.599   1.418  1.00  0.00           H  
HETATM   27  H10 UNL     1      -3.782  -1.612  -1.460  1.00  0.00           H  
HETATM   28  H11 UNL     1      -4.714  -0.171  -1.023  1.00  0.00           H  
HETATM   29  H12 UNL     1      -2.100  -0.364  -2.294  1.00  0.00           H  
HETATM   30  H13 UNL     1      -3.002   1.146  -1.743  1.00  0.00           H  
HETATM   31  H14 UNL     1       2.274  -1.496   0.860  1.00  0.00           H  
CONECT    1    2   18
CONECT    2    3   19
CONECT    3    4    4   20
CONECT    4    5
CONECT    5    6    6   17
CONECT    6    7   21
CONECT    7    8    8   22
CONECT    8    9   15
CONECT    9   10   14
CONECT   10   11   23   24
CONECT   11   12   25   26
CONECT   12   13
CONECT   13   14   27   28
CONECT   14   29   30
CONECT   15   16   17   17
CONECT   17   31
END

HMDB0246171
     RDKit          3D
N-(3-Chloro-4-morpholinophenyl)-N'-hydroxyformimidamide
 31 32  0  0  0  0  0  0  0  0999 V2000
    4.6727   -0.7903    2.4154 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2382   -0.0271    1.3646 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6858   -0.2676    0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8507   -0.3272   -0.9504 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4506   -0.1597   -0.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7820    0.7067   -1.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4244    0.9070   -1.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2718    0.2210   -0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6665    0.4123   -0.3580 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2288    0.9030    0.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3374    0.0117    1.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5437   -1.0435    0.4525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7286   -0.6683   -0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5902    0.1387   -1.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3599   -0.6451    0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4635   -1.5239    1.6287 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7369   -0.8216    0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524   -1.6562    2.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5689    0.7271    1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7461   -0.3977   -0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3532    1.2196   -2.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125    1.5935   -2.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4580    1.0736    1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6389    1.9166    0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1639   -0.4267    2.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2933    0.5985    1.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7820   -1.6119   -1.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7144   -0.1714   -1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1005   -0.3637   -2.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0017    1.1460   -1.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2738   -1.4961    0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  8 15  1  0
 15 16  1  0
 15 17  2  0
 17  5  1  0
 14  9  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  6 21  1  0
  7 22  1  0
 10 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 13 27  1  0
 13 28  1  0
 14 29  1  0
 14 30  1  0
 17 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-(3-Chloro-4-morpholin-4-yl) phenyl-n'-hydroxyimido formamide	HMDB

Chemical Formula

C₁₁H₁₄ClN₃O₂

Average Molecular Weight

255.7

Monoisotopic Molecular Weight

255.0774544

IUPAC Name

N'-[3-chloro-4-(morpholin-4-yl)phenyl]-N-hydroxymethanimidamide

Traditional Name

N'-[3-chloro-4-(morpholin-4-yl)phenyl]-N-hydroxymethanimidamide

CAS Registry Number

Not Available

SMILES

ONC=NC1=CC(Cl)=C(C=C1)N1CCOCC1

InChI Identifier

InChI=1S/C11H14ClN3O2/c12-10-7-9(13-8-14-16)1-2-11(10)15-3-5-17-6-4-15/h1-2,7-8,16H,3-6H2,(H,13,14)

InChI Key

ZTXADXBIGLLOFX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylmorpholines. These are aromatic compounds containing a morpholine ring and a benzene ring linked to each other through a CC or a CN bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxazinanes

Sub Class

Morpholines

Direct Parent

Phenylmorpholines

Alternative Parents

Substituents

Phenylmorpholine
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Aniline or substituted anilines
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Tertiary amine
Formamidine
Oxacycle
Azacycle
Dialkyl ether
Ether
Organic 1,3-dipolar compound
Amidine
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Organohalogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Amine
Organic oxygen 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	1.37	ALOGPS
logP	1.6	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	15.38	ChemAxon
pKa (Strongest Basic)	8.54	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.09 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	79.41 m³·mol⁻¹	ChemAxon
Polarizability	25.71 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]+	152.521	30932474
DeepCCS	[M-H]-	150.163	30932474
DeepCCS	[M-2H]-	183.884	30932474
DeepCCS	[M+Na]+	158.808	30932474
AllCCS	[M+H]+	155.9	32859911
AllCCS	[M+H-H2O]+	152.3	32859911
AllCCS	[M+NH4]+	159.3	32859911
AllCCS	[M+Na]+	160.3	32859911
AllCCS	[M-H]-	157.5	32859911
AllCCS	[M+Na-2H]-	157.7	32859911
AllCCS	[M+HCOO]-	158.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-(3-Chloro-4-morpholinophenyl)-N'-hydroxyformimidamide	ONC=NC1=CC(Cl)=C(C=C1)N1CCOCC1	3027.3	Standard polar	33892256
N-(3-Chloro-4-morpholinophenyl)-N'-hydroxyformimidamide	ONC=NC1=CC(Cl)=C(C=C1)N1CCOCC1	2379.1	Standard non polar	33892256
N-(3-Chloro-4-morpholinophenyl)-N'-hydroxyformimidamide	ONC=NC1=CC(Cl)=C(C=C1)N1CCOCC1	2461.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-(3-Chloro-4-morpholinophenyl)-N'-hydroxyformimidamide,1TMS,isomer #1	C[Si](C)(C)N(O)C=NC1=CC=C(N2CCOCC2)C(Cl)=C1	2420.2	Semi standard non polar	33892256
N-(3-Chloro-4-morpholinophenyl)-N'-hydroxyformimidamide,1TMS,isomer #1	C[Si](C)(C)N(O)C=NC1=CC=C(N2CCOCC2)C(Cl)=C1	2487.9	Standard non polar	33892256
N-(3-Chloro-4-morpholinophenyl)-N'-hydroxyformimidamide,1TMS,isomer #1	C[Si](C)(C)N(O)C=NC1=CC=C(N2CCOCC2)C(Cl)=C1	3378.9	Standard polar	33892256
N-(3-Chloro-4-morpholinophenyl)-N'-hydroxyformimidamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(O)C=NC1=CC=C(N2CCOCC2)C(Cl)=C1	2622.8	Semi standard non polar	33892256
N-(3-Chloro-4-morpholinophenyl)-N'-hydroxyformimidamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(O)C=NC1=CC=C(N2CCOCC2)C(Cl)=C1	2607.7	Standard non polar	33892256
N-(3-Chloro-4-morpholinophenyl)-N'-hydroxyformimidamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(O)C=NC1=CC=C(N2CCOCC2)C(Cl)=C1	3436.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-(3-Chloro-4-morpholinophenyl)-N'-hydroxyformimidamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-2190000000-262dbe5daf5a29cc27e3	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(3-Chloro-4-morpholinophenyl)-N'-hydroxyformimidamide 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 - N-(3-Chloro-4-morpholinophenyl)-N'-hydroxyformimidamide 10V, Positive-QTOF	splash10-0a4i-0090000000-5b8ee10c4a9826dc872a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(3-Chloro-4-morpholinophenyl)-N'-hydroxyformimidamide 20V, Positive-QTOF	splash10-0bt9-0090000000-828bffabd279df2e5f06	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(3-Chloro-4-morpholinophenyl)-N'-hydroxyformimidamide 40V, Positive-QTOF	splash10-000i-0910000000-5d2aec7210d845bb2de4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(3-Chloro-4-morpholinophenyl)-N'-hydroxyformimidamide 10V, Negative-QTOF	splash10-0bt9-0390000000-7433b9578c857847d185	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(3-Chloro-4-morpholinophenyl)-N'-hydroxyformimidamide 20V, Negative-QTOF	splash10-001i-7960000000-9c52498cfef4d9948cce	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(3-Chloro-4-morpholinophenyl)-N'-hydroxyformimidamide 40V, Negative-QTOF	splash10-001i-7910000000-2d795b1c4ff863112b51	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

7992277

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9816527

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 N-(3-Chloro-4-morpholinophenyl)-N'-hydroxyformimidamide (HMDB0246171)

MOL for HMDB0246171 (N-(3-Chloro-4-morpholinophenyl)-N'-hydroxyformimidamide)

3D MOL for HMDB0246171 (N-(3-Chloro-4-morpholinophenyl)-N'-hydroxyformimidamide)

3D SDF for HMDB0246171 (N-(3-Chloro-4-morpholinophenyl)-N'-hydroxyformimidamide)

3D-SDF for HMDB0246171 (N-(3-Chloro-4-morpholinophenyl)-N'-hydroxyformimidamide)

PDB for HMDB0246171 (N-(3-Chloro-4-morpholinophenyl)-N'-hydroxyformimidamide)

3D PDB for HMDB0246171 (N-(3-Chloro-4-morpholinophenyl)-N'-hydroxyformimidamide)

SMILES for HMDB0246171 (N-(3-Chloro-4-morpholinophenyl)-N'-hydroxyformimidamide)

INCHI for HMDB0246171 (N-(3-Chloro-4-morpholinophenyl)-N'-hydroxyformimidamide)

Structure for HMDB0246171 (N-(3-Chloro-4-morpholinophenyl)-N'-hydroxyformimidamide)

3D Structure for HMDB0246171 (N-(3-Chloro-4-morpholinophenyl)-N'-hydroxyformimidamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra