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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:24:32 UTC

Update Date

2021-09-26 22:51:51 UTC

HMDB ID

HMDB0244234

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1,5-Diphenylcarbazide

Description

1,5-Diphenylcarbazide belongs to the class of organic compounds known as phenylhydrazines. Phenylhydrazines are compounds containing a phenylhydrazide moiety, which consists of a hydrazide substituent attached to a phenyl group. Based on a literature review very few articles have been published on 1,5-Diphenylcarbazide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,5-diphenylcarbazide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,5-Diphenylcarbazide 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

HMDB0244234
     RDKit          3D
1,5-Diphenylcarbazide
 32 33  0  0  0  0  0  0  0  0999 V2000
    0.2723    1.7600   -0.2139 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1296    0.5220   -0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0251   -0.1693    0.0255 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0544    0.4807    0.7124 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4278    0.1685    0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4039    0.8321    1.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7186    0.4921    1.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0975   -0.4872    0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1136   -1.1395   -0.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8160   -0.8065   -0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1542   -0.1643   -1.1087 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2766    0.5559   -1.5248 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5185    0.2416   -0.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7721    0.8549    0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9744    0.5588    0.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8644   -0.3068    0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5873   -0.9039   -0.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3878   -0.6212   -1.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0976   -1.1876   -0.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8182    1.2268    1.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1166    1.6098    1.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4941    1.0239    1.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1284   -0.7433   -0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3309   -1.9281   -1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0425   -1.3331   -0.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0563   -1.1941   -1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677    1.2982   -2.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0291    1.5247    0.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1878    1.0287    1.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8131   -0.5503    0.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2880   -1.5925   -1.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1058   -1.0508   -2.4690 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 10  5  1  0
 18 13  1  0
  3 19  1  0
  4 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
 18 32  1  0
M  END


  Mrv1652309102123242D          

 18 19  0  0  0  0            999 V2000
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    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
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 N   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
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244234

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C(NNC1=CC=CC=C1)NNC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H14N4O/c18-13(16-14-11-7-3-1-4-8-11)17-15-12-9-5-2-6-10-12/h1-10,14-15H,(H2,16,17,18)

> <INCHI_KEY>
KSPIHGBHKVISFI-UHFFFAOYSA-N

> <FORMULA>
C13H14N4O

> <MOLECULAR_WEIGHT>
242.282

> <EXACT_MASS>
242.116761087

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
25.93496851551457

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-bis(phenylamino)urea

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
2.8405722943333336

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.712163762856594

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.778578685139035

> <JCHEM_PKA_STRONGEST_BASIC>
-4.124163569310029

> <JCHEM_POLAR_SURFACE_AREA>
65.19

> <JCHEM_REFRACTIVITY>
72.50380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,5-diphenylcarbazide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244234
     RDKit          3D
1,5-Diphenylcarbazide
 32 33  0  0  0  0  0  0  0  0999 V2000
    0.2723    1.7600   -0.2139 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1296    0.5220   -0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0251   -0.1693    0.0255 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0544    0.4807    0.7124 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4278    0.1685    0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4039    0.8321    1.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7186    0.4921    1.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0975   -0.4872    0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1136   -1.1395   -0.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8160   -0.8065   -0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1542   -0.1643   -1.1087 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2766    0.5559   -1.5248 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5185    0.2416   -0.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7721    0.8549    0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9744    0.5588    0.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8644   -0.3068    0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5873   -0.9039   -0.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3878   -0.6212   -1.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0976   -1.1876   -0.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8182    1.2268    1.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1166    1.6098    1.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4941    1.0239    1.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1284   -0.7433   -0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3309   -1.9281   -1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0425   -1.3331   -0.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0563   -1.1941   -1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677    1.2982   -2.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0291    1.5247    0.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1878    1.0287    1.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8131   -0.5503    0.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2880   -1.5925   -1.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1058   -1.0508   -2.4690 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 10  5  1  0
 18 13  1  0
  3 19  1  0
  4 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
 18 32  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       4.001  -6.930   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       5.335  -7.700   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       8.002  -7.700   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       9.336  -6.930   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

COMPND    HMDB0244234
HETATM    1  O1  UNL     1       0.272   1.760  -0.214  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.130   0.522  -0.420  1.00  0.00           C  
HETATM    3  N1  UNL     1      -1.025  -0.169   0.026  1.00  0.00           N  
HETATM    4  N2  UNL     1      -2.054   0.481   0.712  1.00  0.00           N  
HETATM    5  C2  UNL     1      -3.428   0.168   0.527  1.00  0.00           C  
HETATM    6  C3  UNL     1      -4.404   0.832   1.241  1.00  0.00           C  
HETATM    7  C4  UNL     1      -5.719   0.492   1.027  1.00  0.00           C  
HETATM    8  C5  UNL     1      -6.098  -0.487   0.127  1.00  0.00           C  
HETATM    9  C6  UNL     1      -5.114  -1.140  -0.577  1.00  0.00           C  
HETATM   10  C7  UNL     1      -3.816  -0.807  -0.369  1.00  0.00           C  
HETATM   11  N3  UNL     1       1.154  -0.164  -1.109  1.00  0.00           N  
HETATM   12  N4  UNL     1       2.277   0.556  -1.525  1.00  0.00           N  
HETATM   13  C8  UNL     1       3.519   0.242  -0.904  1.00  0.00           C  
HETATM   14  C9  UNL     1       3.772   0.855   0.314  1.00  0.00           C  
HETATM   15  C10 UNL     1       4.974   0.559   0.916  1.00  0.00           C  
HETATM   16  C11 UNL     1       5.864  -0.307   0.319  1.00  0.00           C  
HETATM   17  C12 UNL     1       5.587  -0.904  -0.895  1.00  0.00           C  
HETATM   18  C13 UNL     1       4.388  -0.621  -1.517  1.00  0.00           C  
HETATM   19  H1  UNL     1      -1.098  -1.188  -0.170  1.00  0.00           H  
HETATM   20  H2  UNL     1      -1.818   1.227   1.390  1.00  0.00           H  
HETATM   21  H3  UNL     1      -4.117   1.610   1.955  1.00  0.00           H  
HETATM   22  H4  UNL     1      -6.494   1.024   1.601  1.00  0.00           H  
HETATM   23  H5  UNL     1      -7.128  -0.743  -0.030  1.00  0.00           H  
HETATM   24  H6  UNL     1      -5.331  -1.928  -1.311  1.00  0.00           H  
HETATM   25  H7  UNL     1      -3.042  -1.333  -0.937  1.00  0.00           H  
HETATM   26  H8  UNL     1       1.056  -1.194  -1.294  1.00  0.00           H  
HETATM   27  H9  UNL     1       2.268   1.298  -2.248  1.00  0.00           H  
HETATM   28  H10 UNL     1       3.029   1.525   0.733  1.00  0.00           H  
HETATM   29  H11 UNL     1       5.188   1.029   1.869  1.00  0.00           H  
HETATM   30  H12 UNL     1       6.813  -0.550   0.780  1.00  0.00           H  
HETATM   31  H13 UNL     1       6.288  -1.593  -1.379  1.00  0.00           H  
HETATM   32  H14 UNL     1       4.106  -1.051  -2.469  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   11
CONECT    3    4   19
CONECT    4    5   20
CONECT    5    6    6   10
CONECT    6    7   21
CONECT    7    8    8   22
CONECT    8    9   23
CONECT    9   10   10   24
CONECT   10   25
CONECT   11   12   26
CONECT   12   13   27
CONECT   13   14   14   18
CONECT   14   15   28
CONECT   15   16   16   29
CONECT   16   17   30
CONECT   17   18   18   31
CONECT   18   32
END

HMDB0244234
     RDKit          3D
1,5-Diphenylcarbazide
 32 33  0  0  0  0  0  0  0  0999 V2000
    0.2723    1.7600   -0.2139 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1296    0.5220   -0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0251   -0.1693    0.0255 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0544    0.4807    0.7124 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4278    0.1685    0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4039    0.8321    1.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7186    0.4921    1.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0975   -0.4872    0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1136   -1.1395   -0.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8160   -0.8065   -0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1542   -0.1643   -1.1087 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2766    0.5559   -1.5248 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5185    0.2416   -0.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7721    0.8549    0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9744    0.5588    0.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8644   -0.3068    0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5873   -0.9039   -0.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3878   -0.6212   -1.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0976   -1.1876   -0.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8182    1.2268    1.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1166    1.6098    1.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4941    1.0239    1.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1284   -0.7433   -0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3309   -1.9281   -1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0425   -1.3331   -0.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0563   -1.1941   -1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677    1.2982   -2.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0291    1.5247    0.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1878    1.0287    1.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8131   -0.5503    0.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2880   -1.5925   -1.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1058   -1.0508   -2.4690 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 10  5  1  0
 18 13  1  0
  3 19  1  0
  4 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
 18 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,5 Diphenylcarbazide	HMDB
Diphenylcarbazide	HMDB
S Diphenylcarbazide	HMDB
S-Diphenylcarbazide	HMDB

Chemical Formula

C₁₃H₁₄N₄O

Average Molecular Weight

242.282

Monoisotopic Molecular Weight

242.116761087

IUPAC Name

1,3-bis(phenylamino)urea

Traditional Name

1,5-diphenylcarbazide

CAS Registry Number

Not Available

SMILES

O=C(NNC1=CC=CC=C1)NNC1=CC=CC=C1

InChI Identifier

InChI=1S/C13H14N4O/c18-13(16-14-11-7-3-1-4-8-11)17-15-12-9-5-2-6-10-12/h1-10,14-15H,(H2,16,17,18)

InChI Key

KSPIHGBHKVISFI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylhydrazines. Phenylhydrazines are compounds containing a phenylhydrazide moiety, which consists of a hydrazide substituent attached to a phenyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylhydrazines

Direct Parent

Phenylhydrazines

Alternative Parents

Substituents

Phenylhydrazine
Semicarbazide
Carbonic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

phenylhydrazines (CHEBI:4641 )

Ontology

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	2.23	ALOGPS
logP	2.84	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	12.78	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	65.19 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	72.5 m³·mol⁻¹	ChemAxon
Polarizability	25.93 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]+	152.316	30932474
DeepCCS	[M-H]-	149.958	30932474
DeepCCS	[M-2H]-	183.026	30932474
DeepCCS	[M+Na]+	158.41	30932474
AllCCS	[M+H]+	158.0	32859911
AllCCS	[M+H-H2O]+	154.1	32859911
AllCCS	[M+NH4]+	161.6	32859911
AllCCS	[M+Na]+	162.7	32859911
AllCCS	[M-H]-	159.4	32859911
AllCCS	[M+Na-2H]-	159.2	32859911
AllCCS	[M+HCOO]-	159.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,5-Diphenylcarbazide	O=C(NNC1=CC=CC=C1)NNC1=CC=CC=C1	2799.0	Standard polar	33892256
1,5-Diphenylcarbazide	O=C(NNC1=CC=CC=C1)NNC1=CC=CC=C1	2057.1	Standard non polar	33892256
1,5-Diphenylcarbazide	O=C(NNC1=CC=CC=C1)NNC1=CC=CC=C1	2611.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1,5-Diphenylcarbazide,1TMS,isomer #1	C[Si](C)(C)N(NC1=CC=CC=C1)C(=O)NNC1=CC=CC=C1	2529.7	Semi standard non polar	33892256
1,5-Diphenylcarbazide,1TMS,isomer #1	C[Si](C)(C)N(NC1=CC=CC=C1)C(=O)NNC1=CC=CC=C1	2201.6	Standard non polar	33892256
1,5-Diphenylcarbazide,1TMS,isomer #1	C[Si](C)(C)N(NC1=CC=CC=C1)C(=O)NNC1=CC=CC=C1	3521.9	Standard polar	33892256
1,5-Diphenylcarbazide,1TMS,isomer #2	C[Si](C)(C)N(NC(=O)NNC1=CC=CC=C1)C1=CC=CC=C1	2535.8	Semi standard non polar	33892256
1,5-Diphenylcarbazide,1TMS,isomer #2	C[Si](C)(C)N(NC(=O)NNC1=CC=CC=C1)C1=CC=CC=C1	2222.4	Standard non polar	33892256
1,5-Diphenylcarbazide,1TMS,isomer #2	C[Si](C)(C)N(NC(=O)NNC1=CC=CC=C1)C1=CC=CC=C1	3333.1	Standard polar	33892256
1,5-Diphenylcarbazide,2TMS,isomer #1	C[Si](C)(C)N(C(=O)NNC1=CC=CC=C1)N(C1=CC=CC=C1)[Si](C)(C)C	2427.5	Semi standard non polar	33892256
1,5-Diphenylcarbazide,2TMS,isomer #1	C[Si](C)(C)N(C(=O)NNC1=CC=CC=C1)N(C1=CC=CC=C1)[Si](C)(C)C	2145.4	Standard non polar	33892256
1,5-Diphenylcarbazide,2TMS,isomer #1	C[Si](C)(C)N(C(=O)NNC1=CC=CC=C1)N(C1=CC=CC=C1)[Si](C)(C)C	3198.1	Standard polar	33892256
1,5-Diphenylcarbazide,2TMS,isomer #2	C[Si](C)(C)N(NC1=CC=CC=C1)C(=O)N(NC1=CC=CC=C1)[Si](C)(C)C	2540.2	Semi standard non polar	33892256
1,5-Diphenylcarbazide,2TMS,isomer #2	C[Si](C)(C)N(NC1=CC=CC=C1)C(=O)N(NC1=CC=CC=C1)[Si](C)(C)C	2262.6	Standard non polar	33892256
1,5-Diphenylcarbazide,2TMS,isomer #2	C[Si](C)(C)N(NC1=CC=CC=C1)C(=O)N(NC1=CC=CC=C1)[Si](C)(C)C	3176.5	Standard polar	33892256
1,5-Diphenylcarbazide,2TMS,isomer #3	C[Si](C)(C)N(NC1=CC=CC=C1)C(=O)NN(C1=CC=CC=C1)[Si](C)(C)C	2412.5	Semi standard non polar	33892256
1,5-Diphenylcarbazide,2TMS,isomer #3	C[Si](C)(C)N(NC1=CC=CC=C1)C(=O)NN(C1=CC=CC=C1)[Si](C)(C)C	2171.5	Standard non polar	33892256
1,5-Diphenylcarbazide,2TMS,isomer #3	C[Si](C)(C)N(NC1=CC=CC=C1)C(=O)NN(C1=CC=CC=C1)[Si](C)(C)C	3207.9	Standard polar	33892256
1,5-Diphenylcarbazide,2TMS,isomer #4	C[Si](C)(C)N(NC(=O)NN(C1=CC=CC=C1)[Si](C)(C)C)C1=CC=CC=C1	2448.1	Semi standard non polar	33892256
1,5-Diphenylcarbazide,2TMS,isomer #4	C[Si](C)(C)N(NC(=O)NN(C1=CC=CC=C1)[Si](C)(C)C)C1=CC=CC=C1	2257.3	Standard non polar	33892256
1,5-Diphenylcarbazide,2TMS,isomer #4	C[Si](C)(C)N(NC(=O)NN(C1=CC=CC=C1)[Si](C)(C)C)C1=CC=CC=C1	2981.2	Standard polar	33892256
1,5-Diphenylcarbazide,3TMS,isomer #1	C[Si](C)(C)N(NC1=CC=CC=C1)C(=O)N(N(C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	2441.4	Semi standard non polar	33892256
1,5-Diphenylcarbazide,3TMS,isomer #1	C[Si](C)(C)N(NC1=CC=CC=C1)C(=O)N(N(C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	2141.9	Standard non polar	33892256
1,5-Diphenylcarbazide,3TMS,isomer #1	C[Si](C)(C)N(NC1=CC=CC=C1)C(=O)N(N(C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	2934.4	Standard polar	33892256
1,5-Diphenylcarbazide,3TMS,isomer #2	C[Si](C)(C)N(NC(=O)N(N(C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)C1=CC=CC=C1	2408.5	Semi standard non polar	33892256
1,5-Diphenylcarbazide,3TMS,isomer #2	C[Si](C)(C)N(NC(=O)N(N(C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)C1=CC=CC=C1	2250.2	Standard non polar	33892256
1,5-Diphenylcarbazide,3TMS,isomer #2	C[Si](C)(C)N(NC(=O)N(N(C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)C1=CC=CC=C1	2924.5	Standard polar	33892256
1,5-Diphenylcarbazide,4TMS,isomer #1	C[Si](C)(C)N(C(=O)N(N(C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)N(C1=CC=CC=C1)[Si](C)(C)C	2423.1	Semi standard non polar	33892256
1,5-Diphenylcarbazide,4TMS,isomer #1	C[Si](C)(C)N(C(=O)N(N(C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)N(C1=CC=CC=C1)[Si](C)(C)C	2310.7	Standard non polar	33892256
1,5-Diphenylcarbazide,4TMS,isomer #1	C[Si](C)(C)N(C(=O)N(N(C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)N(C1=CC=CC=C1)[Si](C)(C)C	2699.9	Standard polar	33892256
1,5-Diphenylcarbazide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(NC1=CC=CC=C1)C(=O)NNC1=CC=CC=C1	2723.0	Semi standard non polar	33892256
1,5-Diphenylcarbazide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(NC1=CC=CC=C1)C(=O)NNC1=CC=CC=C1	2395.2	Standard non polar	33892256
1,5-Diphenylcarbazide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(NC1=CC=CC=C1)C(=O)NNC1=CC=CC=C1	3538.0	Standard polar	33892256
1,5-Diphenylcarbazide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(NC(=O)NNC1=CC=CC=C1)C1=CC=CC=C1	2681.3	Semi standard non polar	33892256
1,5-Diphenylcarbazide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(NC(=O)NNC1=CC=CC=C1)C1=CC=CC=C1	2419.8	Standard non polar	33892256
1,5-Diphenylcarbazide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(NC(=O)NNC1=CC=CC=C1)C1=CC=CC=C1	3422.0	Standard polar	33892256
1,5-Diphenylcarbazide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)NNC1=CC=CC=C1)N(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2810.5	Semi standard non polar	33892256
1,5-Diphenylcarbazide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)NNC1=CC=CC=C1)N(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2553.8	Standard non polar	33892256
1,5-Diphenylcarbazide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)NNC1=CC=CC=C1)N(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3276.3	Standard polar	33892256
1,5-Diphenylcarbazide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(NC1=CC=CC=C1)C(=O)N(NC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2943.3	Semi standard non polar	33892256
1,5-Diphenylcarbazide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(NC1=CC=CC=C1)C(=O)N(NC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2606.3	Standard non polar	33892256
1,5-Diphenylcarbazide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(NC1=CC=CC=C1)C(=O)N(NC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3321.4	Standard polar	33892256
1,5-Diphenylcarbazide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(NC1=CC=CC=C1)C(=O)NN(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2768.1	Semi standard non polar	33892256
1,5-Diphenylcarbazide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(NC1=CC=CC=C1)C(=O)NN(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2549.0	Standard non polar	33892256
1,5-Diphenylcarbazide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(NC1=CC=CC=C1)C(=O)NN(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3322.5	Standard polar	33892256
1,5-Diphenylcarbazide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(NC(=O)NN(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	2779.4	Semi standard non polar	33892256
1,5-Diphenylcarbazide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(NC(=O)NN(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	2637.8	Standard non polar	33892256
1,5-Diphenylcarbazide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(NC(=O)NN(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	3182.8	Standard polar	33892256
1,5-Diphenylcarbazide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(NC1=CC=CC=C1)C(=O)N(N(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3017.5	Semi standard non polar	33892256
1,5-Diphenylcarbazide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(NC1=CC=CC=C1)C(=O)N(N(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2755.5	Standard non polar	33892256
1,5-Diphenylcarbazide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(NC1=CC=CC=C1)C(=O)N(N(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3182.2	Standard polar	33892256
1,5-Diphenylcarbazide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(NC(=O)N(N(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	2903.9	Semi standard non polar	33892256
1,5-Diphenylcarbazide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(NC(=O)N(N(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	2828.3	Standard non polar	33892256
1,5-Diphenylcarbazide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(NC(=O)N(N(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	3158.6	Standard polar	33892256
1,5-Diphenylcarbazide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)N(N(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3183.2	Semi standard non polar	33892256
1,5-Diphenylcarbazide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)N(N(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3039.8	Standard non polar	33892256
1,5-Diphenylcarbazide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)N(N(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3036.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1,5-Diphenylcarbazide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9530000000-3541a50774bb9df4bc68	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,5-Diphenylcarbazide 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 - 1,5-Diphenylcarbazide 10V, Negative-QTOF	splash10-0006-2490000000-394ec9b99ae4181f3460	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,5-Diphenylcarbazide 20V, Negative-QTOF	splash10-0006-9410000000-0c39736e52defaef3cb0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,5-Diphenylcarbazide 40V, Negative-QTOF	splash10-0006-9000000000-66e9fd162fd99e010c79	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,5-Diphenylcarbazide 10V, Positive-QTOF	splash10-000f-0690000000-5a72a02ced08c09dba9c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,5-Diphenylcarbazide 20V, Positive-QTOF	splash10-0ug0-4910000000-cf0fe81a71ae2ac28057	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,5-Diphenylcarbazide 40V, Positive-QTOF	splash10-004l-9200000000-a5ff71df01fb2ffd6ee2	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

8459

KEGG Compound ID

C11232

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

8789

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 1,5-Diphenylcarbazide (HMDB0244234)

MOL for HMDB0244234 (1,5-Diphenylcarbazide)

3D MOL for HMDB0244234 (1,5-Diphenylcarbazide)

3D SDF for HMDB0244234 (1,5-Diphenylcarbazide)

3D-SDF for HMDB0244234 (1,5-Diphenylcarbazide)

PDB for HMDB0244234 (1,5-Diphenylcarbazide)

3D PDB for HMDB0244234 (1,5-Diphenylcarbazide)

SMILES for HMDB0244234 (1,5-Diphenylcarbazide)

INCHI for HMDB0244234 (1,5-Diphenylcarbazide)

Structure for HMDB0244234 (1,5-Diphenylcarbazide)

3D Structure for HMDB0244234 (1,5-Diphenylcarbazide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra