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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:32:45 UTC

Update Date

2021-09-26 23:03:05 UTC

HMDB ID

HMDB0251215

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dicyclohexylcarbodiimide

Description

1,3-dicyclohexylcarbodiimide, also known as DCC or carbodicyclohexylimide, belongs to the class of organic compounds known as carbodiimides. These are organic compounds containing a functional group consisting of the formula RN=C=NR. 1,3-dicyclohexylcarbodiimide exists in all living organisms, ranging from bacteria to humans. Based on a literature review a significant number of articles have been published on 1,3-dicyclohexylcarbodiimide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dicyclohexylcarbodiimide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dicyclohexylcarbodiimide 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

HMDB0251215
     RDKit          3D
Dicyclohexylcarbodiimide
 37 38  0  0  0  0  0  0  0  0999 V2000
   -0.3164    0.9470   -0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8614    1.1637   -0.7032 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9484    0.5289    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6160   -0.5546   -0.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7607   -1.1191   -0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6979   -0.1107    0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0022    1.0573    1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0142    1.6129    0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4769    0.7051    0.2292 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9379   -0.6759    0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6926   -0.6843   -1.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6985    0.4692   -1.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7102    0.0605   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0493   -0.0266    1.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9025   -0.9916    1.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6864    0.1363    0.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8536   -1.3790   -0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8809   -0.2480   -1.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3534   -1.7588   -0.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3876   -1.8447    0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3338    0.3019   -0.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3306   -0.5854    1.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7941    1.8333    1.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5034    0.8111    2.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5177    1.7504   -0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5772    2.5716    0.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1195   -1.3986    0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9460   -0.4161   -2.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1974   -1.6400   -1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0964    1.3222   -0.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1333    0.7111   -2.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0854   -0.9385   -0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5479    0.7817   -0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7551    0.9660    1.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7928   -0.4310    1.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3541   -0.9132    2.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3073   -2.0140    1.0298 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
  1  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  8  3  1  0
 15 10  1  0
  3 16  1  0
  4 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
 10 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
M  END

Structure #1
  Mrv0541 02241207082D          

 15 16  0  0  0  0            999 V2000
    2.1434    5.3625    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
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    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
    1.4289    0.0000    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
    1.4289    4.1250    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
    1.4289    0.8250    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
    2.1434    3.7125    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
    2.1434    2.8875    0.0000 N   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  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251215

> <DATABASE_NAME>
hmdb

> <SMILES>
C1CCC(CC1)N=C=NC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C13H22N2/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13/h12-13H,1-10H2

> <INCHI_KEY>
QOSSAOTZNIDXMA-UHFFFAOYSA-N

> <FORMULA>
C13H22N2

> <MOLECULAR_WEIGHT>
206.3272

> <EXACT_MASS>
206.178298714

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.608207638765094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N'-dicyclohexylmethanediimine

> <ALOGPS_LOGP>
4.60

> <JCHEM_LOGP>
3.792259112

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.804016945642228

> <JCHEM_POLAR_SURFACE_AREA>
24.72

> <JCHEM_REFRACTIVITY>
62.320400000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N,N'-dicyclohexylmethanediimine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0251215
     RDKit          3D
Dicyclohexylcarbodiimide
 37 38  0  0  0  0  0  0  0  0999 V2000
   -0.3164    0.9470   -0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8614    1.1637   -0.7032 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9484    0.5289    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6160   -0.5546   -0.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7607   -1.1191   -0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6979   -0.1107    0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0022    1.0573    1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0142    1.6129    0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4769    0.7051    0.2292 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9379   -0.6759    0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6926   -0.6843   -1.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6985    0.4692   -1.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7102    0.0605   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0493   -0.0266    1.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9025   -0.9916    1.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6864    0.1363    0.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8536   -1.3790   -0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8809   -0.2480   -1.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3534   -1.7588   -0.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3876   -1.8447    0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3338    0.3019   -0.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3306   -0.5854    1.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7941    1.8333    1.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5034    0.8111    2.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5177    1.7504   -0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5772    2.5716    0.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1195   -1.3986    0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9460   -0.4161   -2.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1974   -1.6400   -1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0964    1.3222   -0.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1333    0.7111   -2.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0854   -0.9385   -0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5479    0.7817   -0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7551    0.9660    1.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7928   -0.4310    1.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3541   -0.9132    2.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3073   -2.0140    1.0298 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
  1  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  8  3  1  0
 15 10  1  0
  3 16  1  0
  4 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
 10 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       4.001  10.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   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       2.667   7.700   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       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       4.001   5.390   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
CONECT    1    3    4                                                       
CONECT    2    5    6                                                       
CONECT    3    1    7                                                       
CONECT    4    1    8                                                       
CONECT    5    2    9                                                       
CONECT    6    2   10                                                       
CONECT    7    3   12                                                       
CONECT    8    4   12                                                       
CONECT    9    5   13                                                       
CONECT   10    6   13                                                       
CONECT   11   14   15                                                       
CONECT   12    7    8   14                                                  
CONECT   13    9   10   15                                                  
CONECT   14   11   12                                                       
CONECT   15   11   13                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

COMPND    HMDB0251215
HETATM    1  C1  UNL     1      -0.316   0.947  -0.272  1.00  0.00           C  
HETATM    2  N1  UNL     1       0.861   1.164  -0.703  1.00  0.00           N  
HETATM    3  C2  UNL     1       1.948   0.529   0.003  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.616  -0.555  -0.796  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.761  -1.119  -0.030  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.698  -0.111   0.539  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.002   1.057   1.196  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.014   1.613   0.209  1.00  0.00           C  
HETATM    9  N2  UNL     1      -1.477   0.705   0.229  1.00  0.00           N  
HETATM   10  C8  UNL     1      -1.938  -0.676   0.068  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.693  -0.684  -1.269  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.698   0.469  -1.159  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.710   0.060  -0.124  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.049  -0.027   1.218  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.902  -0.992   1.197  1.00  0.00           C  
HETATM   16  H1  UNL     1       1.686   0.136   0.982  1.00  0.00           H  
HETATM   17  H2  UNL     1       1.854  -1.379  -0.911  1.00  0.00           H  
HETATM   18  H3  UNL     1       2.881  -0.248  -1.822  1.00  0.00           H  
HETATM   19  H4  UNL     1       4.353  -1.759  -0.741  1.00  0.00           H  
HETATM   20  H5  UNL     1       3.388  -1.845   0.747  1.00  0.00           H  
HETATM   21  H6  UNL     1       5.334   0.302  -0.273  1.00  0.00           H  
HETATM   22  H7  UNL     1       5.331  -0.585   1.314  1.00  0.00           H  
HETATM   23  H8  UNL     1       4.794   1.833   1.374  1.00  0.00           H  
HETATM   24  H9  UNL     1       3.503   0.811   2.132  1.00  0.00           H  
HETATM   25  H10 UNL     1       3.518   1.750  -0.772  1.00  0.00           H  
HETATM   26  H11 UNL     1       2.577   2.572   0.492  1.00  0.00           H  
HETATM   27  H12 UNL     1      -1.119  -1.399   0.075  1.00  0.00           H  
HETATM   28  H13 UNL     1      -1.946  -0.416  -2.042  1.00  0.00           H  
HETATM   29  H14 UNL     1      -3.197  -1.640  -1.436  1.00  0.00           H  
HETATM   30  H15 UNL     1      -3.096   1.322  -0.732  1.00  0.00           H  
HETATM   31  H16 UNL     1      -4.133   0.711  -2.140  1.00  0.00           H  
HETATM   32  H17 UNL     1      -5.085  -0.939  -0.390  1.00  0.00           H  
HETATM   33  H18 UNL     1      -5.548   0.782  -0.039  1.00  0.00           H  
HETATM   34  H19 UNL     1      -3.755   0.966   1.625  1.00  0.00           H  
HETATM   35  H20 UNL     1      -4.793  -0.431   1.964  1.00  0.00           H  
HETATM   36  H21 UNL     1      -2.354  -0.913   2.136  1.00  0.00           H  
HETATM   37  H22 UNL     1      -3.307  -2.014   1.030  1.00  0.00           H  
CONECT    1    2    2    9    9
CONECT    2    3
CONECT    3    4    8   16
CONECT    4    5   17   18
CONECT    5    6   19   20
CONECT    6    7   21   22
CONECT    7    8   23   24
CONECT    8   25   26
CONECT    9   10
CONECT   10   11   15   27
CONECT   11   12   28   29
CONECT   12   13   30   31
CONECT   13   14   32   33
CONECT   14   15   34   35
CONECT   15   36   37
END

HMDB0251215
     RDKit          3D
Dicyclohexylcarbodiimide
 37 38  0  0  0  0  0  0  0  0999 V2000
   -0.3164    0.9470   -0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8614    1.1637   -0.7032 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9484    0.5289    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6160   -0.5546   -0.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7607   -1.1191   -0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6979   -0.1107    0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0022    1.0573    1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0142    1.6129    0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4769    0.7051    0.2292 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9379   -0.6759    0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6926   -0.6843   -1.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6985    0.4692   -1.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7102    0.0605   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0493   -0.0266    1.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9025   -0.9916    1.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6864    0.1363    0.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8536   -1.3790   -0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8809   -0.2480   -1.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3534   -1.7588   -0.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3876   -1.8447    0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3338    0.3019   -0.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3306   -0.5854    1.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7941    1.8333    1.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5034    0.8111    2.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5177    1.7504   -0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5772    2.5716    0.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1195   -1.3986    0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9460   -0.4161   -2.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1974   -1.6400   -1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0964    1.3222   -0.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1333    0.7111   -2.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0854   -0.9385   -0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5479    0.7817   -0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7551    0.9660    1.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7928   -0.4310    1.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3541   -0.9132    2.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3073   -2.0140    1.0298 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
  1  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  8  3  1  0
 15 10  1  0
  3 16  1  0
  4 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
 10 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Bis(cyclohexyl)carbodiimide	ChEBI
Carbodicyclohexylimide	ChEBI
DCC	ChEBI
DCCD	ChEBI
DCCI	ChEBI
Dicyclohexylcarbodiimide	ChEBI
N,N'-dicyclohexylcarbodiimide	ChEBI
N,N'-methanetetraylbiscyclohexaamine	ChEBI

Chemical Formula

C₁₃H₂₂N₂

Average Molecular Weight

206.3272

Monoisotopic Molecular Weight

206.178298714

IUPAC Name

N,N'-dicyclohexylmethanediimine

Traditional Name

N,N'-dicyclohexylmethanediimine

CAS Registry Number

Not Available

SMILES

C1CCC(CC1)N=C=NC1CCCCC1

InChI Identifier

InChI=1S/C13H22N2/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13/h12-13H,1-10H2

InChI Key

QOSSAOTZNIDXMA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carbodiimides. These are organic compounds containing a functional group consisting of the formula RN=C=NR.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Carbodiimides

Direct Parent

Carbodiimides

Alternative Parents

Substituents

Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carbodiimide
Organopnictogen compound
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

carbodiimide (CHEBI:53090 )
a small molecule (CPD-10322 )

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	4.6	ALOGPS
logP	3.79	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Basic)	2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	24.72 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	62.32 m³·mol⁻¹	ChemAxon
Polarizability	25.61 Å³	ChemAxon
Number of Rings	2	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+H]+	155.44	30932474
DeepCCS	[M-H]-	152.928	30932474
DeepCCS	[M-2H]-	188.129	30932474
DeepCCS	[M+Na]+	163.313	30932474
AllCCS	[M+H]+	152.3	32859911
AllCCS	[M+H-H2O]+	148.4	32859911
AllCCS	[M+NH4]+	155.9	32859911
AllCCS	[M+Na]+	156.9	32859911
AllCCS	[M-H]-	153.6	32859911
AllCCS	[M+Na-2H]-	153.6	32859911
AllCCS	[M+HCOO]-	153.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	15.1536 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.03 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1965.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	335.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	165.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	190.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	371.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	520.4 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	581.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	126.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1281.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	398.5 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	1217.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	291.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	337.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	438.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	307.9 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	67.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dicyclohexylcarbodiimide	C1CCC(CC1)N=C=NC1CCCCC1	2310.3	Standard polar	33892256
Dicyclohexylcarbodiimide	C1CCC(CC1)N=C=NC1CCCCC1	1741.1	Standard non polar	33892256
Dicyclohexylcarbodiimide	C1CCC(CC1)N=C=NC1CCCCC1	1708.1	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 - Dicyclohexylcarbodiimide GC-MS (Non-derivatized) - 70eV, Positive	splash10-01q9-9700000000-cdaf7e34b96874294738	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dicyclohexylcarbodiimide 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 - Dicyclohexylcarbodiimide 10V, Positive-QTOF	splash10-0a4i-1090000000-832a3f000e5d54400736	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicyclohexylcarbodiimide 20V, Positive-QTOF	splash10-0a4i-8980000000-1419fc8b8dd49386bd1d	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicyclohexylcarbodiimide 40V, Positive-QTOF	splash10-001l-9100000000-ebdd329a8004596a7e28	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicyclohexylcarbodiimide 10V, Negative-QTOF	splash10-0a4i-4290000000-7e41929c73a437ba8c6a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicyclohexylcarbodiimide 20V, Negative-QTOF	splash10-052b-9250000000-d57bcc319efc0b774549	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicyclohexylcarbodiimide 40V, Negative-QTOF	splash10-0005-9100000000-b45c8327d8fa82e047c1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicyclohexylcarbodiimide 10V, Positive-QTOF	splash10-0a4i-0290000000-2a8e6c7b877cb404b17e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicyclohexylcarbodiimide 20V, Positive-QTOF	splash10-0560-9430000000-d043d583fb410c3e3834	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicyclohexylcarbodiimide 40V, Positive-QTOF	splash10-001i-9100000000-364702927bb3057885ef	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicyclohexylcarbodiimide 10V, Negative-QTOF	splash10-0a4i-0690000000-121c5df6a2f8f01b39bd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicyclohexylcarbodiimide 20V, Negative-QTOF	splash10-0a4i-2970000000-8dd70d315299b1f6b667	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicyclohexylcarbodiimide 40V, Negative-QTOF	splash10-0007-9000000000-0a8c9cd194e5f97ab720	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

10408

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

N,N'-Dicyclohexylcarbodiimide

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

53090

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1649731

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 Dicyclohexylcarbodiimide (HMDB0251215)

MOL for HMDB0251215 (Dicyclohexylcarbodiimide)

3D MOL for HMDB0251215 (Dicyclohexylcarbodiimide)

3D SDF for HMDB0251215 (Dicyclohexylcarbodiimide)

3D-SDF for HMDB0251215 (Dicyclohexylcarbodiimide)

PDB for HMDB0251215 (Dicyclohexylcarbodiimide)

3D PDB for HMDB0251215 (Dicyclohexylcarbodiimide)

SMILES for HMDB0251215 (Dicyclohexylcarbodiimide)

INCHI for HMDB0251215 (Dicyclohexylcarbodiimide)

Structure for HMDB0251215 (Dicyclohexylcarbodiimide)

3D Structure for HMDB0251215 (Dicyclohexylcarbodiimide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra