Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:22:25 UTC

Update Date

2021-09-26 23:12:44 UTC

HMDB ID

HMDB0256790

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Procymidone

Description

3-(3,5-dichlorophenyl)-1,5-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione belongs to the class of organic compounds known as phenylpiperidines. Phenylpiperidines are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group. Based on a literature review very few articles have been published on 3-(3,5-dichlorophenyl)-1,5-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione. This compound has been identified in human blood as reported by (PMID: 31557052 ). Procymidone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Procymidone 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

HMDB0259564
     RDKit          3D
Dicyclidine
 29 31  0  0  0  0  0  0  0  0999 V2000
   -3.1672   -1.0599   -1.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0344   -0.6718   -0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4793   -0.3936    1.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8988    0.6658    0.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6820    1.8531   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4431    0.8794    0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1036    1.8364    1.2643 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3122   -0.2021    0.0794 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7324   -0.2203    0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4108    0.9470   -0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7681    1.0472   -0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4954    2.5788   -0.7520 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5202   -0.0697   -0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8975   -1.2502    0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9190   -2.6217    0.6218 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5079   -1.3183    0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6550   -1.1225   -0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3670   -2.2041   -0.9833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0330   -1.4216   -0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9107   -1.9169   -1.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5143   -0.2423   -1.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8535   -0.9304    2.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5412   -0.3614    1.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2462    1.6363   -0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9559    2.6638   -0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3364    2.2907    0.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957    1.8253   -0.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6020    0.0344   -0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0532   -2.2514    0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
  8 17  1  0
 17 18  2  0
  4  2  1  0
 16  9  1  0
 17  2  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  5 24  1  0
  5 25  1  0
  5 26  1  0
 10 27  1  0
 13 28  1  0
 16 29  1  0
M  END

  Mrv1572004191602142D          

 18 20  0  0  0  0            999 V2000
    1.1224    1.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1224   -1.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2025   -0.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9650    0.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9650   -0.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7434   -0.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7900    0.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7900   -0.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5525   -0.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425    0.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425   -0.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4579    0.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4579   -0.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2025    1.3677    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2025   -1.4901    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7275   -0.0612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4975    1.3909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4975   -1.5133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  8  5  2  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 12  1  1  0  0  0  0
 12  6  1  0  0  0  0
 12 10  1  0  0  0  0
 13  2  1  0  0  0  0
 13  6  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 16 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17 10  2  0  0  0  0
 18 11  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256790

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CC1(C)C(=O)N(C2=O)C1=CC(Cl)=CC(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H11Cl2NO2/c1-12-6-13(12,2)11(18)16(10(12)17)9-4-7(14)3-8(15)5-9/h3-5H,6H2,1-2H3

> <INCHI_KEY>
QXJKBPAVAHBARF-UHFFFAOYSA-N

> <FORMULA>
C13H11Cl2NO2

> <MOLECULAR_WEIGHT>
284.14

> <EXACT_MASS>
283.016684

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
27.44056194999851

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(3,5-dichlorophenyl)-1,5-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
3.385958899

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8050520113056274

> <JCHEM_POLAR_SURFACE_AREA>
37.38

> <JCHEM_REFRACTIVITY>
68.3131

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
procymidone

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0259564
     RDKit          3D
Dicyclidine
 29 31  0  0  0  0  0  0  0  0999 V2000
   -3.1672   -1.0599   -1.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0344   -0.6718   -0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4793   -0.3936    1.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8988    0.6658    0.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6820    1.8531   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4431    0.8794    0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1036    1.8364    1.2643 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3122   -0.2021    0.0794 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7324   -0.2203    0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4108    0.9470   -0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7681    1.0472   -0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4954    2.5788   -0.7520 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5202   -0.0697   -0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8975   -1.2502    0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9190   -2.6217    0.6218 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5079   -1.3183    0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6550   -1.1225   -0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3670   -2.2041   -0.9833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0330   -1.4216   -0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9107   -1.9169   -1.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5143   -0.2423   -1.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8535   -0.9304    2.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5412   -0.3614    1.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2462    1.6363   -0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9559    2.6638   -0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3364    2.2907    0.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957    1.8253   -0.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6020    0.0344   -0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0532   -2.2514    0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
  8 17  1  0
 17 18  2  0
  4  2  1  0
 16  9  1  0
 17  2  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  5 24  1  0
  5 25  1  0
  5 26  1  0
 10 27  1  0
 13 28  1  0
 16 29  1  0
M  END

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       2.095   2.063   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.095  -2.291   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.711  -0.114   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.401   1.219   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.401  -1.448   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.388  -0.114   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.941   1.219   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.941  -1.448   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.631  -0.114   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.186   1.132   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.186  -1.360   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.721   0.656   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.721  -0.884   0.000  0.00  0.00           C+0
HETATM   14 Cl   UNK     0       9.711   2.553   0.000  0.00  0.00          Cl+0
HETATM   15 Cl   UNK     0       9.711  -2.782   0.000  0.00  0.00          Cl+0
HETATM   16  N   UNK     0       5.091  -0.114   0.000  0.00  0.00           N+0
HETATM   17  O   UNK     0       4.662   2.596   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.662  -2.825   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   13                                                            
CONECT    3    7    8                                                       
CONECT    4    7    9                                                       
CONECT    5    8    9                                                       
CONECT    6   12   13                                                       
CONECT    7    3    4   14                                                  
CONECT    8    3    5   15                                                  
CONECT    9    4    5   16                                                  
CONECT   10   12   16   17                                                  
CONECT   11   13   16   18                                                  
CONECT   12    1    6   10   13                                             
CONECT   13    2    6   11   12                                             
CONECT   14    7                                                            
CONECT   15    8                                                            
CONECT   16    9   10   11                                                  
CONECT   17   10                                                            
CONECT   18   11                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   40    0
END

COMPND    HMDB0256790
HETATM    1  C1  UNL     1      -2.757   1.713  -0.267  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.948   0.492  -0.573  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.650  -0.737  -1.105  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.968  -0.719   0.246  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.838  -0.865   1.471  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.590  -1.250   0.248  1.00  0.00           C  
HETATM    7  O1  UNL     1      -0.208  -2.408   0.619  1.00  0.00           O  
HETATM    8  N1  UNL     1       0.274  -0.253  -0.236  1.00  0.00           N  
HETATM    9  C7  UNL     1       1.701  -0.132  -0.102  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.550  -0.972  -0.791  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.932  -0.844  -0.653  1.00  0.00           C  
HETATM   12 CL1  UNL     1       5.025  -1.900  -1.517  1.00  0.00          CL  
HETATM   13  C10 UNL     1       4.468   0.123   0.173  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.637   0.963   0.863  1.00  0.00           C  
HETATM   15 CL2  UNL     1       4.277   2.206   1.922  1.00  0.00          CL  
HETATM   16  C12 UNL     1       2.250   0.829   0.719  1.00  0.00           C  
HETATM   17  C13 UNL     1      -0.538   0.697  -0.937  1.00  0.00           C  
HETATM   18  O2  UNL     1      -0.110   1.573  -1.743  1.00  0.00           O  
HETATM   19  H1  UNL     1      -3.333   1.975  -1.179  1.00  0.00           H  
HETATM   20  H2  UNL     1      -2.053   2.564  -0.072  1.00  0.00           H  
HETATM   21  H3  UNL     1      -3.386   1.630   0.633  1.00  0.00           H  
HETATM   22  H4  UNL     1      -2.116  -1.202  -1.960  1.00  0.00           H  
HETATM   23  H5  UNL     1      -3.756  -0.699  -1.090  1.00  0.00           H  
HETATM   24  H6  UNL     1      -2.433  -1.686   2.101  1.00  0.00           H  
HETATM   25  H7  UNL     1      -2.849   0.092   2.007  1.00  0.00           H  
HETATM   26  H8  UNL     1      -3.873  -1.155   1.135  1.00  0.00           H  
HETATM   27  H9  UNL     1       2.175  -1.742  -1.447  1.00  0.00           H  
HETATM   28  H10 UNL     1       5.539   0.236   0.290  1.00  0.00           H  
HETATM   29  H11 UNL     1       1.579   1.472   1.245  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3    4   17
CONECT    3    4   22   23
CONECT    4    5    6
CONECT    5   24   25   26
CONECT    6    7    7    8
CONECT    8    9   17
CONECT    9   10   10   16
CONECT   10   11   27
CONECT   11   12   13   13
CONECT   13   14   28
CONECT   14   15   16   16
CONECT   16   29
CONECT   17   18   18
END

HMDB0259564
     RDKit          3D
Dicyclidine
 29 31  0  0  0  0  0  0  0  0999 V2000
   -3.1672   -1.0599   -1.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0344   -0.6718   -0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4793   -0.3936    1.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8988    0.6658    0.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6820    1.8531   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4431    0.8794    0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1036    1.8364    1.2643 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3122   -0.2021    0.0794 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7324   -0.2203    0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4108    0.9470   -0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7681    1.0472   -0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4954    2.5788   -0.7520 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5202   -0.0697   -0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8975   -1.2502    0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9190   -2.6217    0.6218 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5079   -1.3183    0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6550   -1.1225   -0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3670   -2.2041   -0.9833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0330   -1.4216   -0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9107   -1.9169   -1.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5143   -0.2423   -1.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8535   -0.9304    2.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5412   -0.3614    1.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2462    1.6363   -0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9559    2.6638   -0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3364    2.2907    0.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957    1.8253   -0.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6020    0.0344   -0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0532   -2.2514    0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
  8 17  1  0
 17 18  2  0
  4  2  1  0
 16  9  1  0
 17  2  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  5 24  1  0
  5 25  1  0
  5 26  1  0
 10 27  1  0
 13 28  1  0
 16 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3,5-Dichlorophenyl)-1,2-dimethylcyclopropane-1,2-dicarboximide	MeSH
Procymidox	MeSH
Sumilex	MeSH
Sumisclex	MeSH
Dicyclidine	MeSH
Procymidone	MeSH

Chemical Formula

C₁₃H₁₁Cl₂NO₂

Average Molecular Weight

284.14

Monoisotopic Molecular Weight

283.016684

IUPAC Name

3-(3,5-dichlorophenyl)-1,5-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

Traditional Name

procymidone

CAS Registry Number

Not Available

SMILES

CC12CC1(C)C(=O)N(C2=O)C1=CC(Cl)=CC(Cl)=C1

InChI Identifier

InChI=1S/C13H11Cl2NO2/c1-12-6-13(12,2)11(18)16(10(12)17)9-4-7(14)3-8(15)5-9/h3-5H,6H2,1-2H3

InChI Key

QXJKBPAVAHBARF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpiperidines. Phenylpiperidines are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Piperidines

Sub Class

Phenylpiperidines

Direct Parent

Phenylpiperidines

Alternative Parents

Substituents

Phenylpiperidine
1-phenylpyrrolidine
1,3-dichlorobenzene
Piperidinedione
Chlorobenzene
Delta-lactam
Halobenzene
Piperidinone
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Carboxylic acid imide, n-substituted
Benzenoid
2-pyrrolidone
Pyrrolidone
Carboxylic acid imide
Pyrrolidine
Pyrrole
Dicarboximide
Lactam
Carboxylic acid derivative
Azacycle
Organooxygen compound
Organopnictogen compound
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organohalogen compound
Organochloride
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Dicarboximide fungicides (C10986 )

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	2.83	ALOGPS
logP	3.39	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Basic)	-1.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	37.38 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	68.31 m³·mol⁻¹	ChemAxon
Polarizability	27.44 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	196.405	30932474
DeepCCS	[M+Na]+	171.97	30932474
AllCCS	[M+H]+	157.0	32859911
AllCCS	[M+H-H2O]+	153.6	32859911
AllCCS	[M+NH4]+	160.2	32859911
AllCCS	[M+Na]+	161.1	32859911
AllCCS	[M-H]-	158.0	32859911
AllCCS	[M+Na-2H]-	157.6	32859911
AllCCS	[M+HCOO]-	157.2	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Procymidone GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-9130000000-881976a7456120a4fb6b	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Procymidone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Procymidone 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Procymidone 15V, Positive-QTOF	splash10-001i-0090000000-70cdd18d786372dee8b5	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Procymidone 30V, Positive-QTOF	splash10-0a59-0090000000-99152dbf674052cc900f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Procymidone 90V, Positive-QTOF	splash10-014i-6920000000-3e492402b23f36cc6f1b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Procymidone 75V, Positive-QTOF	splash10-014i-8940000000-d8c8c007c72060d1996b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Procymidone 35V, Negative-QTOF	splash10-001i-0090000000-2d2ed954680ad1cd59a0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Procymidone 45V, Positive-QTOF	splash10-0aos-5490000000-f104c10b266f4fa48bcc	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Procymidone 60V, Positive-QTOF	splash10-014s-9770000000-3fcf0595d5fd32b7a329	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Procymidone 35V, Positive-QTOF	splash10-001i-1190000000-43afebc5f76cc891f054	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Procymidone 10V, Positive-QTOF	splash10-001i-0090000000-f88c6c79aa1c78fbc1d9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Procymidone 20V, Positive-QTOF	splash10-001i-0090000000-8c94b04c06ff04d5a347	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Procymidone 40V, Positive-QTOF	splash10-014i-9030000000-bf2e46bf388f2d7e406d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Procymidone 10V, Negative-QTOF	splash10-001i-0090000000-8972a37eee23327100b6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Procymidone 20V, Negative-QTOF	splash10-001i-0090000000-54460c04f72cec21f35e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Procymidone 40V, Negative-QTOF	splash10-014r-9650000000-ec236208e07f366c1fee	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

33326

KEGG Compound ID

C10986

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Procymidone (HMDB0256790)

MOL for HMDB0256790 (Procymidone)

3D MOL for HMDB0256790 (Procymidone)

3D SDF for HMDB0256790 (Procymidone)

3D-SDF for HMDB0256790 (Procymidone)

PDB for HMDB0256790 (Procymidone)

3D PDB for HMDB0256790 (Procymidone)

SMILES for HMDB0256790 (Procymidone)

INCHI for HMDB0256790 (Procymidone)

Structure for HMDB0256790 (Procymidone)

3D Structure for HMDB0256790 (Procymidone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

GC-MS Spectra

MS/MS Spectra