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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:51:25 UTC

Update Date

2021-09-26 23:03:31 UTC

HMDB ID

HMDB0251496

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dithizone

Description

N'-(phenylamino)-N-(phenylimino)carbamimidothioic acid 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 N'-(phenylamino)-N-(phenylimino)carbamimidothioic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dithizone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dithizone 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

HMDB0251496
     RDKit          3D
Dithizone
 30 31  0  0  0  0  0  0  0  0999 V2000
    0.6237    0.3213   -0.6472 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2910   -0.8294    0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1246   -1.9505    0.5646 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3547   -1.8903    0.4980 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1776   -0.7575    0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0818    0.3786    1.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9056    1.4579    0.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8887    1.4724   -0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9906    0.3451   -0.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1624   -0.7397   -0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.6926    1.2654 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6803    0.4148    1.1194 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7947    0.2293    0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9730    0.8257   -0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0605    0.5488   -1.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0673   -0.3466   -1.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8707   -0.9536   -0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7801   -0.6738    0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3092    0.3735    1.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8260    2.3422    1.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.3270   -0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7516    0.3078   -1.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2383   -1.6241   -1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1070   -1.3833    2.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681    1.2796    1.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2160    1.5325   -1.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2071    1.0316   -2.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8884   -0.5184   -2.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6375   -1.6645    0.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6662   -1.1635    1.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  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
  6 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
 12 25  1  0
 14 26  1  0
 15 27  1  0
 16 28  1  0
 17 29  1  0
 18 30  1  0
M  END


  Mrv1652309112110512D          

 18 19  0  0  0  0            999 V2000
    3.5724   -5.3625    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
    2.8579   -4.1250    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
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 N   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
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -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  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
 11  9  1  4  0  0  0
 11 12  2  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>
HMDB0251496

> <DATABASE_NAME>
hmdb

> <SMILES>
S=C(NNC1=CC=CC=C1)N=NC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H12N4S/c18-13(16-14-11-7-3-1-4-8-11)17-15-12-9-5-2-6-10-12/h1-10,14H,(H,16,18)

> <INCHI_KEY>
UOFGSWVZMUXXIY-UHFFFAOYSA-N

> <FORMULA>
C13H12N4S

> <MOLECULAR_WEIGHT>
256.33

> <EXACT_MASS>
256.078267576

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
27.607412463934384

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(phenylamino)-1-(phenylimino)thiourea

> <ALOGPS_LOGP>
3.61

> <JCHEM_LOGP>
4.2586475046666665

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.18418630221399

> <JCHEM_PKA_STRONGEST_BASIC>
-3.597309511278852

> <JCHEM_POLAR_SURFACE_AREA>
48.78

> <JCHEM_REFRACTIVITY>
79.4026

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dithizone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251496
     RDKit          3D
Dithizone
 30 31  0  0  0  0  0  0  0  0999 V2000
    0.6237    0.3213   -0.6472 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2910   -0.8294    0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1246   -1.9505    0.5646 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3547   -1.8903    0.4980 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1776   -0.7575    0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0818    0.3786    1.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9056    1.4579    0.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8887    1.4724   -0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9906    0.3451   -0.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1624   -0.7397   -0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.6926    1.2654 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6803    0.4148    1.1194 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7947    0.2293    0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9730    0.8257   -0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0605    0.5488   -1.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0673   -0.3466   -1.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8707   -0.9536   -0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7801   -0.6738    0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3092    0.3735    1.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8260    2.3422    1.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.3270   -0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7516    0.3078   -1.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2383   -1.6241   -1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1070   -1.3833    2.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681    1.2796    1.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2160    1.5325   -1.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2071    1.0316   -2.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8884   -0.5184   -2.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6375   -1.6645    0.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6662   -1.1635    1.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  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
  6 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
 12 25  1  0
 14 26  1  0
 15 27  1  0
 16 28  1  0
 17 29  1  0
 18 30  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       6.668  -5.390   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       8.002  -4.620   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   10  S   UNK     0       6.668  -2.310   0.000  0.00  0.00           S+0
HETATM   11  N   UNK     0       9.336  -2.310   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       9.336  -0.770   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      10.669   0.000   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      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003  -0.770   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    HMDB0251496
HETATM    1  S1  UNL     1       0.624   0.321  -0.647  1.00  0.00           S  
HETATM    2  C1  UNL     1       0.291  -0.829   0.440  1.00  0.00           C  
HETATM    3  N1  UNL     1       1.125  -1.951   0.565  1.00  0.00           N  
HETATM    4  N2  UNL     1       2.355  -1.890   0.498  1.00  0.00           N  
HETATM    5  C2  UNL     1       3.178  -0.757   0.292  1.00  0.00           C  
HETATM    6  C3  UNL     1       3.082   0.379   1.068  1.00  0.00           C  
HETATM    7  C4  UNL     1       3.906   1.458   0.872  1.00  0.00           C  
HETATM    8  C5  UNL     1       4.889   1.472  -0.123  1.00  0.00           C  
HETATM    9  C6  UNL     1       4.991   0.345  -0.902  1.00  0.00           C  
HETATM   10  C7  UNL     1       4.162  -0.740  -0.705  1.00  0.00           C  
HETATM   11  N3  UNL     1      -0.841  -0.693   1.265  1.00  0.00           N  
HETATM   12  N4  UNL     1      -1.680   0.415   1.119  1.00  0.00           N  
HETATM   13  C8  UNL     1      -2.795   0.229   0.239  1.00  0.00           C  
HETATM   14  C9  UNL     1      -2.973   0.826  -0.965  1.00  0.00           C  
HETATM   15  C10 UNL     1      -4.061   0.549  -1.737  1.00  0.00           C  
HETATM   16  C11 UNL     1      -5.067  -0.347  -1.383  1.00  0.00           C  
HETATM   17  C12 UNL     1      -4.871  -0.954  -0.138  1.00  0.00           C  
HETATM   18  C13 UNL     1      -3.780  -0.674   0.635  1.00  0.00           C  
HETATM   19  H1  UNL     1       2.309   0.373   1.858  1.00  0.00           H  
HETATM   20  H2  UNL     1       3.826   2.342   1.475  1.00  0.00           H  
HETATM   21  H3  UNL     1       5.532   2.327  -0.255  1.00  0.00           H  
HETATM   22  H4  UNL     1       5.752   0.308  -1.696  1.00  0.00           H  
HETATM   23  H5  UNL     1       4.238  -1.624  -1.324  1.00  0.00           H  
HETATM   24  H6  UNL     1      -1.107  -1.383   2.006  1.00  0.00           H  
HETATM   25  H7  UNL     1      -1.468   1.280   1.631  1.00  0.00           H  
HETATM   26  H8  UNL     1      -2.216   1.532  -1.286  1.00  0.00           H  
HETATM   27  H9  UNL     1      -4.207   1.032  -2.717  1.00  0.00           H  
HETATM   28  H10 UNL     1      -5.888  -0.518  -2.027  1.00  0.00           H  
HETATM   29  H11 UNL     1      -5.637  -1.665   0.173  1.00  0.00           H  
HETATM   30  H12 UNL     1      -3.666  -1.163   1.589  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   11
CONECT    3    4    4
CONECT    4    5
CONECT    5    6    6   10
CONECT    6    7   19
CONECT    7    8    8   20
CONECT    8    9   21
CONECT    9   10   10   22
CONECT   10   23
CONECT   11   12   24
CONECT   12   13   25
CONECT   13   14   14   18
CONECT   14   15   26
CONECT   15   16   16   27
CONECT   16   17   28
CONECT   17   18   18   29
CONECT   18   30
END

HMDB0251496
     RDKit          3D
Dithizone
 30 31  0  0  0  0  0  0  0  0999 V2000
    0.6237    0.3213   -0.6472 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2910   -0.8294    0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1246   -1.9505    0.5646 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3547   -1.8903    0.4980 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1776   -0.7575    0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0818    0.3786    1.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9056    1.4579    0.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8887    1.4724   -0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9906    0.3451   -0.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1624   -0.7397   -0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.6926    1.2654 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6803    0.4148    1.1194 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7947    0.2293    0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9730    0.8257   -0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0605    0.5488   -1.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0673   -0.3466   -1.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8707   -0.9536   -0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7801   -0.6738    0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3092    0.3735    1.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8260    2.3422    1.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.3270   -0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7516    0.3078   -1.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2383   -1.6241   -1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1070   -1.3833    2.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681    1.2796    1.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2160    1.5325   -1.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2071    1.0316   -2.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8884   -0.5184   -2.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6375   -1.6645    0.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6662   -1.1635    1.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  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
  6 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
 12 25  1  0
 14 26  1  0
 15 27  1  0
 16 28  1  0
 17 29  1  0
 18 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N'-(phenylamino)-N-(phenylimino)carbamimidothioate	Generator

Chemical Formula

C₁₃H₁₂N₄S

Average Molecular Weight

256.33

Monoisotopic Molecular Weight

256.078267576

IUPAC Name

3-(phenylamino)-1-(phenylimino)thiourea

Traditional Name

dithizone

CAS Registry Number

Not Available

SMILES

S=C(NNC1=CC=CC=C1)N=NC1=CC=CC=C1

InChI Identifier

InChI=1S/C13H12N4S/c18-13(16-14-11-7-3-1-4-8-11)17-15-12-9-5-2-6-10-12/h1-10,14H,(H,16,18)

InChI Key

UOFGSWVZMUXXIY-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
Azo compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Hydrocarbon derivative
Organosulfur compound
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

a small molecule (CPD-11586 )

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	3.61	ALOGPS
logP	4.26	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	11.18	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	48.78 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	79.4 m³·mol⁻¹	ChemAxon
Polarizability	27.61 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]+	153.145	30932474
DeepCCS	[M-H]-	150.769	30932474
DeepCCS	[M-2H]-	183.831	30932474
DeepCCS	[M+Na]+	159.22	30932474
AllCCS	[M+H]+	158.0	32859911
AllCCS	[M+H-H2O]+	154.2	32859911
AllCCS	[M+NH4]+	161.6	32859911
AllCCS	[M+Na]+	162.6	32859911
AllCCS	[M-H]-	158.5	32859911
AllCCS	[M+Na-2H]-	157.9	32859911
AllCCS	[M+HCOO]-	157.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dithizone	S=C(NNC1=CC=CC=C1)N=NC1=CC=CC=C1	3646.2	Standard polar	33892256
Dithizone	S=C(NNC1=CC=CC=C1)N=NC1=CC=CC=C1	2133.4	Standard non polar	33892256
Dithizone	S=C(NNC1=CC=CC=C1)N=NC1=CC=CC=C1	2546.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dithizone,1TMS,isomer #1	C[Si](C)(C)N(NC1=CC=CC=C1)C(=S)N=NC1=CC=CC=C1	2529.2	Semi standard non polar	33892256
Dithizone,1TMS,isomer #1	C[Si](C)(C)N(NC1=CC=CC=C1)C(=S)N=NC1=CC=CC=C1	2466.4	Standard non polar	33892256
Dithizone,1TMS,isomer #1	C[Si](C)(C)N(NC1=CC=CC=C1)C(=S)N=NC1=CC=CC=C1	3688.1	Standard polar	33892256
Dithizone,1TMS,isomer #2	C[Si](C)(C)N(NC(=S)N=NC1=CC=CC=C1)C1=CC=CC=C1	2442.8	Semi standard non polar	33892256
Dithizone,1TMS,isomer #2	C[Si](C)(C)N(NC(=S)N=NC1=CC=CC=C1)C1=CC=CC=C1	2374.1	Standard non polar	33892256
Dithizone,1TMS,isomer #2	C[Si](C)(C)N(NC(=S)N=NC1=CC=CC=C1)C1=CC=CC=C1	3640.8	Standard polar	33892256
Dithizone,2TMS,isomer #1	C[Si](C)(C)N(C(=S)N=NC1=CC=CC=C1)N(C1=CC=CC=C1)[Si](C)(C)C	2396.5	Semi standard non polar	33892256
Dithizone,2TMS,isomer #1	C[Si](C)(C)N(C(=S)N=NC1=CC=CC=C1)N(C1=CC=CC=C1)[Si](C)(C)C	2317.5	Standard non polar	33892256
Dithizone,2TMS,isomer #1	C[Si](C)(C)N(C(=S)N=NC1=CC=CC=C1)N(C1=CC=CC=C1)[Si](C)(C)C	3355.5	Standard polar	33892256
Dithizone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(NC1=CC=CC=C1)C(=S)N=NC1=CC=CC=C1	2728.0	Semi standard non polar	33892256
Dithizone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(NC1=CC=CC=C1)C(=S)N=NC1=CC=CC=C1	2650.4	Standard non polar	33892256
Dithizone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(NC1=CC=CC=C1)C(=S)N=NC1=CC=CC=C1	3754.4	Standard polar	33892256
Dithizone,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(NC(=S)N=NC1=CC=CC=C1)C1=CC=CC=C1	2631.5	Semi standard non polar	33892256
Dithizone,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(NC(=S)N=NC1=CC=CC=C1)C1=CC=CC=C1	2587.3	Standard non polar	33892256
Dithizone,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(NC(=S)N=NC1=CC=CC=C1)C1=CC=CC=C1	3729.5	Standard polar	33892256
Dithizone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=S)N=NC1=CC=CC=C1)N(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2756.6	Semi standard non polar	33892256
Dithizone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=S)N=NC1=CC=CC=C1)N(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2786.8	Standard non polar	33892256
Dithizone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=S)N=NC1=CC=CC=C1)N(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3425.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dithizone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4j-7790000000-9ced9bc8c0001d79a53c	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dithizone 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 - Dithizone 10V, Positive-QTOF	splash10-0a4i-0390000000-93032c3b6d64e100eb79	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dithizone 20V, Positive-QTOF	splash10-0002-0900000000-bfae10a1e5c1287e3478	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dithizone 40V, Positive-QTOF	splash10-0691-9800000000-e9eb7a1849814e81cff6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dithizone 10V, Negative-QTOF	splash10-052b-0980000000-87cfaf838f64155d600a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dithizone 20V, Negative-QTOF	splash10-0002-0900000000-7be6f82b5047d259a1ab	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dithizone 40V, Negative-QTOF	splash10-0595-8900000000-30b37c64432a980de9fb	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

21159394

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Dithizone (HMDB0251496)

MOL for HMDB0251496 (Dithizone)

3D MOL for HMDB0251496 (Dithizone)

3D SDF for HMDB0251496 (Dithizone)

3D-SDF for HMDB0251496 (Dithizone)

PDB for HMDB0251496 (Dithizone)

3D PDB for HMDB0251496 (Dithizone)

SMILES for HMDB0251496 (Dithizone)

INCHI for HMDB0251496 (Dithizone)

Structure for HMDB0251496 (Dithizone)

3D Structure for HMDB0251496 (Dithizone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra