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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:20:57 UTC

Update Date

2021-09-26 22:51:44 UTC

HMDB ID

HMDB0244166

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1,3-Dicyclohexylurea

Description

1,3-Dicyclohexylurea, also known as dcu compound, belongs to the class of organic compounds known as ureas. Ureas are compounds containing two amine groups joined by a carbonyl (C=O) functional group. Based on a literature review very few articles have been published on 1,3-Dicyclohexylurea. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,3-dicyclohexylurea is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,3-Dicyclohexylurea 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

HMDB0244166
     RDKit          3D
1,3-Dicyclohexylurea
 40 41  0  0  0  0  0  0  0  0999 V2000
   -0.2584   -0.2909    1.3242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0445   -0.0441    0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1247    0.0921   -0.7835 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4714   -0.0571   -0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1730   -1.1819   -1.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6743   -1.0015   -1.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1475   -0.3174    0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5497    1.0496    0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3090    1.1861   -0.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3070    0.0932   -0.2982 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4115   -0.0461    0.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2362   -1.2108    0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6738   -1.1398    0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3487    0.1472    0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4201    1.2362   -0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1517    1.2587    0.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8900    0.3001   -1.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4433   -0.2710    0.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9189   -2.1298   -0.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8561   -1.1220   -2.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1264   -2.0117   -1.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0511   -0.4650   -1.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8254   -0.9534    1.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2413   -0.2892    0.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2738    1.8474    0.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3141    1.2411    1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7837    2.1134   -0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6264    1.2118   -1.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4852    0.2997   -1.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9859   -0.2615    1.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8064   -2.1309    0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1125   -1.3564   -0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7941   -1.3918    1.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2085   -1.9638    0.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9567    0.4903    1.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1021    0.0165   -0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9403    2.2097    0.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2192    1.2306   -1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5235    2.1025    0.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4196    1.5099    1.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  9  4  1  0
 16 11  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
M  END


  Mrv1533004241500372D          

 16 17  0  0  0  0            999 V2000
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244166

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C(NC1CCCCC1)NC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C13H24N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h11-12H,1-10H2,(H2,14,15,16)

> <INCHI_KEY>
ADFXKUOMJKEIND-UHFFFAOYSA-N

> <FORMULA>
C13H24N2O

> <MOLECULAR_WEIGHT>
224.348

> <EXACT_MASS>
224.188863401

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
27.12171076436369

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-dicyclohexylurea

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
2.682059333

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.475546457683713

> <JCHEM_PKA_STRONGEST_BASIC>
-0.1494929941866764

> <JCHEM_POLAR_SURFACE_AREA>
41.13

> <JCHEM_REFRACTIVITY>
64.9644

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dicyclohexylurea

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244166
     RDKit          3D
1,3-Dicyclohexylurea
 40 41  0  0  0  0  0  0  0  0999 V2000
   -0.2584   -0.2909    1.3242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0445   -0.0441    0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1247    0.0921   -0.7835 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4714   -0.0571   -0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1730   -1.1819   -1.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6743   -1.0015   -1.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1475   -0.3174    0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5497    1.0496    0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3090    1.1861   -0.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3070    0.0932   -0.2982 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4115   -0.0461    0.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2362   -1.2108    0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6738   -1.1398    0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3487    0.1472    0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4201    1.2362   -0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1517    1.2587    0.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8900    0.3001   -1.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4433   -0.2710    0.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9189   -2.1298   -0.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8561   -1.1220   -2.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1264   -2.0117   -1.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0511   -0.4650   -1.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8254   -0.9534    1.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2413   -0.2892    0.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2738    1.8474    0.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3141    1.2411    1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7837    2.1134   -0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6264    1.2118   -1.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4852    0.2997   -1.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9859   -0.2615    1.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8064   -2.1309    0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1125   -1.3564   -0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7941   -1.3918    1.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2085   -1.9638    0.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9567    0.4903    1.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1021    0.0165   -0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9403    2.2097    0.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2192    1.2306   -1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5235    2.1025    0.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4196    1.5099    1.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  9  4  1  0
 16 11  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       5.335  -3.080   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       6.668  -0.770   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    2   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0244166
HETATM    1  O1  UNL     1      -0.258  -0.291   1.324  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.044  -0.044   0.122  1.00  0.00           C  
HETATM    3  N1  UNL     1      -1.125   0.092  -0.783  1.00  0.00           N  
HETATM    4  C2  UNL     1      -2.471  -0.057  -0.302  1.00  0.00           C  
HETATM    5  C3  UNL     1      -3.173  -1.182  -1.035  1.00  0.00           C  
HETATM    6  C4  UNL     1      -4.674  -1.002  -1.022  1.00  0.00           C  
HETATM    7  C5  UNL     1      -5.147  -0.317   0.239  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.550   1.050   0.342  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.309   1.186  -0.507  1.00  0.00           C  
HETATM   10  N2  UNL     1       1.307   0.093  -0.298  1.00  0.00           N  
HETATM   11  C8  UNL     1       2.412  -0.046   0.628  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.236  -1.211   0.199  1.00  0.00           C  
HETATM   13  C10 UNL     1       4.674  -1.140   0.615  1.00  0.00           C  
HETATM   14  C11 UNL     1       5.349   0.147   0.284  1.00  0.00           C  
HETATM   15  C12 UNL     1       4.420   1.236  -0.147  1.00  0.00           C  
HETATM   16  C13 UNL     1       3.152   1.259   0.654  1.00  0.00           C  
HETATM   17  H1  UNL     1      -0.890   0.300  -1.786  1.00  0.00           H  
HETATM   18  H2  UNL     1      -2.443  -0.271   0.782  1.00  0.00           H  
HETATM   19  H3  UNL     1      -2.919  -2.130  -0.567  1.00  0.00           H  
HETATM   20  H4  UNL     1      -2.856  -1.122  -2.100  1.00  0.00           H  
HETATM   21  H5  UNL     1      -5.126  -2.012  -1.029  1.00  0.00           H  
HETATM   22  H6  UNL     1      -5.051  -0.465  -1.908  1.00  0.00           H  
HETATM   23  H7  UNL     1      -4.825  -0.953   1.111  1.00  0.00           H  
HETATM   24  H8  UNL     1      -6.241  -0.289   0.243  1.00  0.00           H  
HETATM   25  H9  UNL     1      -5.274   1.847   0.006  1.00  0.00           H  
HETATM   26  H10 UNL     1      -4.314   1.241   1.410  1.00  0.00           H  
HETATM   27  H11 UNL     1      -2.784   2.113  -0.212  1.00  0.00           H  
HETATM   28  H12 UNL     1      -3.626   1.212  -1.579  1.00  0.00           H  
HETATM   29  H13 UNL     1       1.485   0.300  -1.304  1.00  0.00           H  
HETATM   30  H14 UNL     1       1.986  -0.261   1.630  1.00  0.00           H  
HETATM   31  H15 UNL     1       2.806  -2.131   0.673  1.00  0.00           H  
HETATM   32  H16 UNL     1       3.112  -1.356  -0.892  1.00  0.00           H  
HETATM   33  H17 UNL     1       4.794  -1.392   1.683  1.00  0.00           H  
HETATM   34  H18 UNL     1       5.208  -1.964   0.058  1.00  0.00           H  
HETATM   35  H19 UNL     1       5.957   0.490   1.158  1.00  0.00           H  
HETATM   36  H20 UNL     1       6.102   0.016  -0.544  1.00  0.00           H  
HETATM   37  H21 UNL     1       4.940   2.210   0.044  1.00  0.00           H  
HETATM   38  H22 UNL     1       4.219   1.231  -1.246  1.00  0.00           H  
HETATM   39  H23 UNL     1       2.524   2.102   0.267  1.00  0.00           H  
HETATM   40  H24 UNL     1       3.420   1.510   1.702  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   10
CONECT    3    4   17
CONECT    4    5    9   18
CONECT    5    6   19   20
CONECT    6    7   21   22
CONECT    7    8   23   24
CONECT    8    9   25   26
CONECT    9   27   28
CONECT   10   11   29
CONECT   11   12   16   30
CONECT   12   13   31   32
CONECT   13   14   33   34
CONECT   14   15   35   36
CONECT   15   16   37   38
CONECT   16   39   40
END

HMDB0244166
     RDKit          3D
1,3-Dicyclohexylurea
 40 41  0  0  0  0  0  0  0  0999 V2000
   -0.2584   -0.2909    1.3242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0445   -0.0441    0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1247    0.0921   -0.7835 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4714   -0.0571   -0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1730   -1.1819   -1.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6743   -1.0015   -1.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1475   -0.3174    0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5497    1.0496    0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3090    1.1861   -0.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3070    0.0932   -0.2982 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4115   -0.0461    0.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2362   -1.2108    0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6738   -1.1398    0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3487    0.1472    0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4201    1.2362   -0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1517    1.2587    0.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8900    0.3001   -1.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4433   -0.2710    0.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9189   -2.1298   -0.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8561   -1.1220   -2.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1264   -2.0117   -1.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0511   -0.4650   -1.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8254   -0.9534    1.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2413   -0.2892    0.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2738    1.8474    0.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3141    1.2411    1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7837    2.1134   -0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6264    1.2118   -1.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4852    0.2997   -1.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9859   -0.2615    1.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8064   -2.1309    0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1125   -1.3564   -0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7941   -1.3918    1.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2085   -1.9638    0.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9567    0.4903    1.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1021    0.0165   -0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9403    2.2097    0.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2192    1.2306   -1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5235    2.1025    0.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4196    1.5099    1.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  9  4  1  0
 16 11  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
DCU compound	MeSH
N,N'-dicyclohexylurea	MeSH

Chemical Formula

C₁₃H₂₄N₂O

Average Molecular Weight

224.348

Monoisotopic Molecular Weight

224.188863401

IUPAC Name

1,3-dicyclohexylurea

Traditional Name

dicyclohexylurea

CAS Registry Number

Not Available

SMILES

O=C(NC1CCCCC1)NC1CCCCC1

InChI Identifier

InChI=1S/C13H24N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h11-12H,1-10H2,(H2,14,15,16)

InChI Key

ADFXKUOMJKEIND-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ureas. Ureas are compounds containing two amine groups joined by a carbonyl (C=O) functional group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic carbonic acids and derivatives

Sub Class

Ureas

Direct Parent

Ureas

Alternative Parents

Substituents

Urea
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic 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	3.16	ALOGPS
logP	2.68	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	15.48	ChemAxon
pKa (Strongest Basic)	-0.15	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	41.13 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	64.96 m³·mol⁻¹	ChemAxon
Polarizability	27.12 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]+	158.436	30932474
DeepCCS	[M-H]-	156.004	30932474
DeepCCS	[M-2H]-	191.338	30932474
DeepCCS	[M+Na]+	166.246	30932474
AllCCS	[M+H]+	157.1	32859911
AllCCS	[M+H-H2O]+	153.4	32859911
AllCCS	[M+NH4]+	160.5	32859911
AllCCS	[M+Na]+	161.5	32859911
AllCCS	[M-H]-	157.9	32859911
AllCCS	[M+Na-2H]-	158.1	32859911
AllCCS	[M+HCOO]-	158.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	5.4 minutes	32390414
Predicted by Siyang on May 30, 2022	11.9333 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.82 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1850.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	260.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	160.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	173.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	292.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	359.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	425.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	266.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1080.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	400.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1237.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	239.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	279.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	587.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	241.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	88.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,3-Dicyclohexylurea	O=C(NC1CCCCC1)NC1CCCCC1	2243.8	Standard polar	33892256
1,3-Dicyclohexylurea	O=C(NC1CCCCC1)NC1CCCCC1	1816.4	Standard non polar	33892256
1,3-Dicyclohexylurea	O=C(NC1CCCCC1)NC1CCCCC1	2076.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1,3-Dicyclohexylurea,1TMS,isomer #1	C[Si](C)(C)N(C(=O)NC1CCCCC1)C1CCCCC1	1965.8	Semi standard non polar	33892256
1,3-Dicyclohexylurea,1TMS,isomer #1	C[Si](C)(C)N(C(=O)NC1CCCCC1)C1CCCCC1	1870.0	Standard non polar	33892256
1,3-Dicyclohexylurea,1TMS,isomer #1	C[Si](C)(C)N(C(=O)NC1CCCCC1)C1CCCCC1	2576.0	Standard polar	33892256
1,3-Dicyclohexylurea,2TMS,isomer #1	C[Si](C)(C)N(C(=O)N(C1CCCCC1)[Si](C)(C)C)C1CCCCC1	1958.4	Semi standard non polar	33892256
1,3-Dicyclohexylurea,2TMS,isomer #1	C[Si](C)(C)N(C(=O)N(C1CCCCC1)[Si](C)(C)C)C1CCCCC1	1987.2	Standard non polar	33892256
1,3-Dicyclohexylurea,2TMS,isomer #1	C[Si](C)(C)N(C(=O)N(C1CCCCC1)[Si](C)(C)C)C1CCCCC1	2491.4	Standard polar	33892256
1,3-Dicyclohexylurea,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)NC1CCCCC1)C1CCCCC1	2193.2	Semi standard non polar	33892256
1,3-Dicyclohexylurea,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)NC1CCCCC1)C1CCCCC1	2079.2	Standard non polar	33892256
1,3-Dicyclohexylurea,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)NC1CCCCC1)C1CCCCC1	2745.7	Standard polar	33892256
1,3-Dicyclohexylurea,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)N(C1CCCCC1)[Si](C)(C)C(C)(C)C)C1CCCCC1	2442.7	Semi standard non polar	33892256
1,3-Dicyclohexylurea,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)N(C1CCCCC1)[Si](C)(C)C(C)(C)C)C1CCCCC1	2348.0	Standard non polar	33892256
1,3-Dicyclohexylurea,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)N(C1CCCCC1)[Si](C)(C)C(C)(C)C)C1CCCCC1	2685.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3-Dicyclohexylurea GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9600000000-6eae5953c22a5fc08b89	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3-Dicyclohexylurea 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 - 1,3-Dicyclohexylurea 10V, Positive-QTOF	splash10-004i-0290000000-4aac2908fa266ef4f688	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Dicyclohexylurea 20V, Positive-QTOF	splash10-004i-7490000000-e5d54103b32e5189ae15	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Dicyclohexylurea 40V, Positive-QTOF	splash10-001i-9000000000-832fb54901c3c6d7781f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Dicyclohexylurea 10V, Negative-QTOF	splash10-00di-0090000000-a513e60ea05246290ac4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Dicyclohexylurea 20V, Negative-QTOF	splash10-006y-9030000000-47a2f79640cee13180dc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Dicyclohexylurea 40V, Negative-QTOF	splash10-0006-9200000000-e721125109281921e204	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

4126

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4277

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 1,3-Dicyclohexylurea (HMDB0244166)

MOL for HMDB0244166 (1,3-Dicyclohexylurea)

3D MOL for HMDB0244166 (1,3-Dicyclohexylurea)

3D SDF for HMDB0244166 (1,3-Dicyclohexylurea)

3D-SDF for HMDB0244166 (1,3-Dicyclohexylurea)

PDB for HMDB0244166 (1,3-Dicyclohexylurea)

3D PDB for HMDB0244166 (1,3-Dicyclohexylurea)

SMILES for HMDB0244166 (1,3-Dicyclohexylurea)

INCHI for HMDB0244166 (1,3-Dicyclohexylurea)

Structure for HMDB0244166 (1,3-Dicyclohexylurea)

3D Structure for HMDB0244166 (1,3-Dicyclohexylurea)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra