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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:13:43 UTC

Update Date

2021-09-26 22:51:29 UTC

HMDB ID

HMDB0244028

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1,1-Diphenyl-2-picrylhydrazine

Description

1,1-Diphenyl-2-picrylhydrazine belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group. Based on a literature review very few articles have been published on 1,1-Diphenyl-2-picrylhydrazine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,1-diphenyl-2-picrylhydrazine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,1-Diphenyl-2-picrylhydrazine 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


  Mrv1652309102123132D          

 29 31  0  0  0  0            999 V2000
    1.4289   -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
    0.7145   -2.8875    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   -2.8875    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
    1.0847   -1.7042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8959   -1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3909   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1054   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4235   -1.2033    0.0000 N   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
    0.0000    0.0000    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
    0.7145    1.2375    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477   -0.4938    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4510   -1.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7596    0.2380    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6901    2.1182    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0217    2.6429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2948    2.7273    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8194   -0.3342    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.5975    0.0137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2550   -1.0764    0.0000 O   0  5  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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  7 14  1  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
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  CHG  6  21   1  23  -1  24   1  26  -1  27   1  29  -1
M  END

HMDB0244028
     RDKit          3D
1,1-Diphenyl-2-picrylhydrazine
 42 44  0  0  0  0  0  0  0  0999 V2000
    5.4283   -2.2893    1.2163 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9932   -2.0981    0.0778 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.6472   -2.6290   -0.9937 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.8084   -1.3217   -0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3056   -1.0891   -1.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1440   -0.3267   -1.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6770   -0.1247   -2.8947 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.1047    0.9247   -3.1730 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8833   -1.0918   -3.8173 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.4895    0.2015   -0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3251    0.9572   -0.6509 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9435    0.6537   -0.0836 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1634   -0.6696    0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6243   -1.1788    1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8534   -2.5376    1.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5935   -3.4139    0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1224   -2.9422   -0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9099   -1.6149   -0.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8422    1.7257    0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5507    2.0438    1.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4392    3.1310    1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6385    3.9181    0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9357    3.6199   -1.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0790    2.5658   -1.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0273   -0.0535    0.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3930    0.4704    1.9336 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.7980    1.5503    1.8942 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4425   -0.2224    3.1090 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.1686   -0.8012    0.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7792   -1.4794   -2.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3301    1.8385   -1.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8134   -0.5357    2.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2212   -2.9112    2.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7640   -4.4869    0.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9207   -3.6717   -1.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5457   -1.2576   -1.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4276    1.4767    2.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9823    3.3394    2.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3388    4.7595    0.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0958    4.2494   -1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5085    2.3073   -1.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5690   -0.9859    1.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  2  0
 10 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
 12 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 10 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 25 29  2  0
 29  4  1  0
 18 13  1  0
 24 19  1  0
  5 30  1  0
 11 31  1  0
 14 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 20 37  1  0
 21 38  1  0
 22 39  1  0
 23 40  1  0
 24 41  1  0
 29 42  1  0
M  CHG  6   2   1   3  -1   7   1   9  -1  26   1  28  -1
M  END


  Mrv1652309102123132D          

 29 31  0  0  0  0            999 V2000
    1.4289   -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
    0.7145   -2.8875    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   -2.8875    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
    1.0847   -1.7042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8959   -1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3909   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1054   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4235   -1.2033    0.0000 N   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
    0.0000    0.0000    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
    0.7145    1.2375    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477   -0.4938    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4510   -1.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7596    0.2380    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6901    2.1182    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0217    2.6429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2948    2.7273    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8194   -0.3342    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.5975    0.0137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2550   -1.0764    0.0000 O   0  5  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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  7 14  1  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
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  CHG  6  21   1  23  -1  24   1  26  -1  27   1  29  -1
M  END
> <DATABASE_ID>
HMDB0244028

> <DATABASE_NAME>
hmdb

> <SMILES>
[O-][N+](=O)C1=CC(=C(NN(C2=CC=CC=C2)C2=CC=CC=C2)C(=C1)[N+]([O-])=O)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H13N5O6/c24-21(25)15-11-16(22(26)27)18(17(12-15)23(28)29)19-20(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-12,19H

> <INCHI_KEY>
WCBPJVKVIMMEQC-UHFFFAOYSA-N

> <FORMULA>
C18H13N5O6

> <MOLECULAR_WEIGHT>
395.331

> <EXACT_MASS>
395.086583159

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
35.84527921473163

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,1-diphenyl-2-(2,4,6-trinitrophenyl)hydrazine

> <ALOGPS_LOGP>
4.35

> <JCHEM_LOGP>
5.301399999999999

> <ALOGPS_LOGS>
-5.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.93232960026662

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.341716605154166

> <JCHEM_PKA_STRONGEST_BASIC>
0.8426434247819653

> <JCHEM_POLAR_SURFACE_AREA>
144.69

> <JCHEM_REFRACTIVITY>
113.50559999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
DPPH

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244028
     RDKit          3D
1,1-Diphenyl-2-picrylhydrazine
 42 44  0  0  0  0  0  0  0  0999 V2000
    5.4283   -2.2893    1.2163 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9932   -2.0981    0.0778 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.6472   -2.6290   -0.9937 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.8084   -1.3217   -0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3056   -1.0891   -1.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1440   -0.3267   -1.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6770   -0.1247   -2.8947 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.1047    0.9247   -3.1730 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8833   -1.0918   -3.8173 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.4895    0.2015   -0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3251    0.9572   -0.6509 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9435    0.6537   -0.0836 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1634   -0.6696    0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6243   -1.1788    1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8534   -2.5376    1.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5935   -3.4139    0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1224   -2.9422   -0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9099   -1.6149   -0.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8422    1.7257    0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5507    2.0438    1.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4392    3.1310    1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6385    3.9181    0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9357    3.6199   -1.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0790    2.5658   -1.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0273   -0.0535    0.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3930    0.4704    1.9336 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.7980    1.5503    1.8942 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4425   -0.2224    3.1090 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.1686   -0.8012    0.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7792   -1.4794   -2.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3301    1.8385   -1.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8134   -0.5357    2.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2212   -2.9112    2.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7640   -4.4869    0.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9207   -3.6717   -1.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5457   -1.2576   -1.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4276    1.4767    2.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9823    3.3394    2.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3388    4.7595    0.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0958    4.2494   -1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5085    2.3073   -1.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5690   -0.9859    1.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  2  0
 10 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
 12 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 10 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 25 29  2  0
 29  4  1  0
 18 13  1  0
 24 19  1  0
  5 30  1  0
 11 31  1  0
 14 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 20 37  1  0
 21 38  1  0
 22 39  1  0
 23 40  1  0
 24 41  1  0
 29 42  1  0
M  CHG  6   2   1   3  -1   7   1   9  -1  26   1  28  -1
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       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       2.025  -3.181   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       3.539  -2.772   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.463  -0.308   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.797  -0.462   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       0.791  -2.246   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       3.822  -0.922   0.000  0.00  0.00           N+1
HETATM   22  O   UNK     0       4.575  -2.240   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.151   0.444   0.000  0.00  0.00           O-1
HETATM   24  N   UNK     0       1.288   3.954   0.000  0.00  0.00           N+1
HETATM   25  O   UNK     0       0.040   4.934   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.417   5.091   0.000  0.00  0.00           O-1
HETATM   27  N   UNK     0      -1.530  -0.624   0.000  0.00  0.00           N+1
HETATM   28  O   UNK     0      -2.982   0.026   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -2.343  -2.009   0.000  0.00  0.00           O-1
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   14                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14    7   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17   27                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   15   21                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   18   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   16   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0244028
HETATM    1  O1  UNL     1       5.428  -2.289   1.216  1.00  0.00           O  
HETATM    2  N1  UNL     1       4.993  -2.098   0.078  1.00  0.00           N1+
HETATM    3  O2  UNL     1       5.647  -2.629  -0.994  1.00  0.00           O1-
HETATM    4  C1  UNL     1       3.808  -1.322  -0.112  1.00  0.00           C  
HETATM    5  C2  UNL     1       3.306  -1.089  -1.370  1.00  0.00           C  
HETATM    6  C3  UNL     1       2.144  -0.327  -1.556  1.00  0.00           C  
HETATM    7  N2  UNL     1       1.677  -0.125  -2.895  1.00  0.00           N1+
HETATM    8  O3  UNL     1       1.105   0.925  -3.173  1.00  0.00           O  
HETATM    9  O4  UNL     1       1.883  -1.092  -3.817  1.00  0.00           O1-
HETATM   10  C4  UNL     1       1.490   0.202  -0.468  1.00  0.00           C  
HETATM   11  N3  UNL     1       0.325   0.957  -0.651  1.00  0.00           N  
HETATM   12  N4  UNL     1      -0.943   0.654  -0.084  1.00  0.00           N  
HETATM   13  C5  UNL     1      -1.163  -0.670   0.296  1.00  0.00           C  
HETATM   14  C6  UNL     1      -1.624  -1.179   1.461  1.00  0.00           C  
HETATM   15  C7  UNL     1      -1.853  -2.538   1.690  1.00  0.00           C  
HETATM   16  C8  UNL     1      -1.594  -3.414   0.667  1.00  0.00           C  
HETATM   17  C9  UNL     1      -1.122  -2.942  -0.537  1.00  0.00           C  
HETATM   18  C10 UNL     1      -0.910  -1.615  -0.730  1.00  0.00           C  
HETATM   19  C11 UNL     1      -1.842   1.726   0.075  1.00  0.00           C  
HETATM   20  C12 UNL     1      -2.551   2.044   1.198  1.00  0.00           C  
HETATM   21  C13 UNL     1      -3.439   3.131   1.208  1.00  0.00           C  
HETATM   22  C14 UNL     1      -3.638   3.918   0.112  1.00  0.00           C  
HETATM   23  C15 UNL     1      -2.936   3.620  -1.034  1.00  0.00           C  
HETATM   24  C16 UNL     1      -2.079   2.566  -1.034  1.00  0.00           C  
HETATM   25  C17 UNL     1       2.027  -0.053   0.792  1.00  0.00           C  
HETATM   26  N5  UNL     1       1.393   0.470   1.934  1.00  0.00           N1+
HETATM   27  O5  UNL     1       0.798   1.550   1.894  1.00  0.00           O  
HETATM   28  O6  UNL     1       1.443  -0.222   3.109  1.00  0.00           O1-
HETATM   29  C18 UNL     1       3.169  -0.801   0.992  1.00  0.00           C  
HETATM   30  H1  UNL     1       3.779  -1.479  -2.245  1.00  0.00           H  
HETATM   31  H2  UNL     1       0.330   1.839  -1.242  1.00  0.00           H  
HETATM   32  H3  UNL     1      -1.813  -0.536   2.283  1.00  0.00           H  
HETATM   33  H4  UNL     1      -2.221  -2.911   2.628  1.00  0.00           H  
HETATM   34  H5  UNL     1      -1.764  -4.487   0.816  1.00  0.00           H  
HETATM   35  H6  UNL     1      -0.921  -3.672  -1.346  1.00  0.00           H  
HETATM   36  H7  UNL     1      -0.546  -1.258  -1.706  1.00  0.00           H  
HETATM   37  H8  UNL     1      -2.428   1.477   2.107  1.00  0.00           H  
HETATM   38  H9  UNL     1      -3.982   3.339   2.137  1.00  0.00           H  
HETATM   39  H10 UNL     1      -4.339   4.759   0.153  1.00  0.00           H  
HETATM   40  H11 UNL     1      -3.096   4.249  -1.907  1.00  0.00           H  
HETATM   41  H12 UNL     1      -1.509   2.307  -1.940  1.00  0.00           H  
HETATM   42  H13 UNL     1       3.569  -0.986   1.994  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5    5   29
CONECT    5    6   30
CONECT    6    7   10   10
CONECT    7    8    8    9
CONECT   10   11   25
CONECT   11   12   31
CONECT   12   13   19
CONECT   13   14   14   18
CONECT   14   15   32
CONECT   15   16   16   33
CONECT   16   17   34
CONECT   17   18   18   35
CONECT   18   36
CONECT   19   20   20   24
CONECT   20   21   37
CONECT   21   22   22   38
CONECT   22   23   39
CONECT   23   24   24   40
CONECT   24   41
CONECT   25   26   29   29
CONECT   26   27   27   28
CONECT   29   42
END

HMDB0244028
     RDKit          3D
1,1-Diphenyl-2-picrylhydrazine
 42 44  0  0  0  0  0  0  0  0999 V2000
    5.4283   -2.2893    1.2163 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9932   -2.0981    0.0778 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.6472   -2.6290   -0.9937 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.8084   -1.3217   -0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3056   -1.0891   -1.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1440   -0.3267   -1.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6770   -0.1247   -2.8947 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.1047    0.9247   -3.1730 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8833   -1.0918   -3.8173 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.4895    0.2015   -0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3251    0.9572   -0.6509 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9435    0.6537   -0.0836 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1634   -0.6696    0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6243   -1.1788    1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8534   -2.5376    1.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5935   -3.4139    0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1224   -2.9422   -0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9099   -1.6149   -0.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8422    1.7257    0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5507    2.0438    1.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4392    3.1310    1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6385    3.9181    0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9357    3.6199   -1.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0790    2.5658   -1.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0273   -0.0535    0.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3930    0.4704    1.9336 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.7980    1.5503    1.8942 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4425   -0.2224    3.1090 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.1686   -0.8012    0.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7792   -1.4794   -2.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3301    1.8385   -1.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8134   -0.5357    2.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2212   -2.9112    2.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7640   -4.4869    0.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9207   -3.6717   -1.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5457   -1.2576   -1.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4276    1.4767    2.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9823    3.3394    2.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3388    4.7595    0.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0958    4.2494   -1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5085    2.3073   -1.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5690   -0.9859    1.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  2  0
 10 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
 12 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 10 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 25 29  2  0
 29  4  1  0
 18 13  1  0
 24 19  1  0
  5 30  1  0
 11 31  1  0
 14 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 20 37  1  0
 21 38  1  0
 22 39  1  0
 23 40  1  0
 24 41  1  0
 29 42  1  0
M  CHG  6   2   1   3  -1   7   1   9  -1  26   1  28  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₈H₁₃N₅O₆

Average Molecular Weight

395.331

Monoisotopic Molecular Weight

395.086583159

IUPAC Name

1,1-diphenyl-2-(2,4,6-trinitrophenyl)hydrazine

Traditional Name

DPPH

CAS Registry Number

Not Available

SMILES

[O-][N+](=O)C1=CC(=C(NN(C2=CC=CC=C2)C2=CC=CC=C2)C(=C1)[N+]([O-])=O)[N+]([O-])=O

InChI Identifier

InChI=1S/C18H13N5O6/c24-21(25)15-11-16(22(26)27)18(17(12-15)23(28)29)19-20(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-12,19H

InChI Key

WCBPJVKVIMMEQC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Nitrobenzenes

Direct Parent

Nitrobenzenes

Alternative Parents

Substituents

Nitrobenzene
Nitroaromatic compound
Phenylhydrazine
C-nitro compound
Organic nitro compound
Organic oxoazanium
Allyl-type 1,3-dipolar organic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Hydrazine derivative
Organic zwitterion
Organopnictogen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	4.35	ALOGPS
logP	5.3	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	7.34	ChemAxon
pKa (Strongest Basic)	0.84	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	144.69 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	113.51 m³·mol⁻¹	ChemAxon
Polarizability	35.85 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	176.888	30932474
DeepCCS	[M-H]-	174.531	30932474
DeepCCS	[M-2H]-	207.416	30932474
DeepCCS	[M+Na]+	182.982	30932474
AllCCS	[M+H]+	184.3	32859911
AllCCS	[M+H-H2O]+	181.6	32859911
AllCCS	[M+NH4]+	186.8	32859911
AllCCS	[M+Na]+	187.5	32859911
AllCCS	[M-H]-	163.7	32859911
AllCCS	[M+Na-2H]-	161.5	32859911
AllCCS	[M+HCOO]-	159.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,1-Diphenyl-2-picrylhydrazine	[O-][N+](=O)C1=CC(=C(NN(C2=CC=CC=C2)C2=CC=CC=C2)C(=C1)[N+]([O-])=O)[N+]([O-])=O	4476.8	Standard polar	33892256
1,1-Diphenyl-2-picrylhydrazine	[O-][N+](=O)C1=CC(=C(NN(C2=CC=CC=C2)C2=CC=CC=C2)C(=C1)[N+]([O-])=O)[N+]([O-])=O	3503.9	Standard non polar	33892256
1,1-Diphenyl-2-picrylhydrazine	[O-][N+](=O)C1=CC(=C(NN(C2=CC=CC=C2)C2=CC=CC=C2)C(=C1)[N+]([O-])=O)[N+]([O-])=O	3521.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1,1-Diphenyl-2-picrylhydrazine,1TMS,isomer #1	C[Si](C)(C)N(C1=C([N+](=O)[O-])C=C([N+](=O)[O-])C=C1[N+](=O)[O-])N(C1=CC=CC=C1)C1=CC=CC=C1	3162.3	Semi standard non polar	33892256
1,1-Diphenyl-2-picrylhydrazine,1TMS,isomer #1	C[Si](C)(C)N(C1=C([N+](=O)[O-])C=C([N+](=O)[O-])C=C1[N+](=O)[O-])N(C1=CC=CC=C1)C1=CC=CC=C1	3203.2	Standard non polar	33892256
1,1-Diphenyl-2-picrylhydrazine,1TMS,isomer #1	C[Si](C)(C)N(C1=C([N+](=O)[O-])C=C([N+](=O)[O-])C=C1[N+](=O)[O-])N(C1=CC=CC=C1)C1=CC=CC=C1	4398.5	Standard polar	33892256
1,1-Diphenyl-2-picrylhydrazine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=C([N+](=O)[O-])C=C([N+](=O)[O-])C=C1[N+](=O)[O-])N(C1=CC=CC=C1)C1=CC=CC=C1	3367.0	Semi standard non polar	33892256
1,1-Diphenyl-2-picrylhydrazine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=C([N+](=O)[O-])C=C([N+](=O)[O-])C=C1[N+](=O)[O-])N(C1=CC=CC=C1)C1=CC=CC=C1	3388.0	Standard non polar	33892256
1,1-Diphenyl-2-picrylhydrazine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=C([N+](=O)[O-])C=C([N+](=O)[O-])C=C1[N+](=O)[O-])N(C1=CC=CC=C1)C1=CC=CC=C1	4411.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1-Diphenyl-2-picrylhydrazine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-3009000000-fc015e698ef1b1b0d23d	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1-Diphenyl-2-picrylhydrazine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

66953

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74358

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 1,1-Diphenyl-2-picrylhydrazine (HMDB0244028)

MOL for HMDB0244028 (1,1-Diphenyl-2-picrylhydrazine)

3D MOL for HMDB0244028 (1,1-Diphenyl-2-picrylhydrazine)

3D SDF for HMDB0244028 (1,1-Diphenyl-2-picrylhydrazine)

3D-SDF for HMDB0244028 (1,1-Diphenyl-2-picrylhydrazine)

PDB for HMDB0244028 (1,1-Diphenyl-2-picrylhydrazine)

3D PDB for HMDB0244028 (1,1-Diphenyl-2-picrylhydrazine)

SMILES for HMDB0244028 (1,1-Diphenyl-2-picrylhydrazine)

INCHI for HMDB0244028 (1,1-Diphenyl-2-picrylhydrazine)

Structure for HMDB0244028 (1,1-Diphenyl-2-picrylhydrazine)

3D Structure for HMDB0244028 (1,1-Diphenyl-2-picrylhydrazine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra