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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:25:37 UTC

Update Date

2021-09-26 22:53:46 UTC

HMDB ID

HMDB0245348

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2,2'-Azobis(2,4-dimethylvaleronitrile)

Description

2,2'-Azobis(2,4-dimethylvaleronitrile), also known as abdvn-2,2' or AMVN, belongs to the class of organic compounds known as azo compounds. These are derivatives of diazene(diimide), HN=NH, wherein both hydrogens are substituted by hydrocarbyl groups, e.g. PhN=NPh azobenzene or diphenyldiazene. Based on a literature review a significant number of articles have been published on 2,2'-Azobis(2,4-dimethylvaleronitrile). This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,2'-azobis(2,4-dimethylvaleronitrile) is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,2'-Azobis(2,4-dimethylvaleronitrile) 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

HMDB0245348
     RDKit          3D
2,2'-Azobis(2,4-dimethylvaleronitrile)
 42 41  0  0  0  0  0  0  0  0999 V2000
   -4.6868   -0.5711   -0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9438    0.6746    0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0360    0.8124    1.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5914    0.8342   -0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5554   -0.1667    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8150   -1.5728   -0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1546   -0.0972    1.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8611   -0.0489    2.5508 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3518    0.2459   -0.7151 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6968   -0.4178   -0.6233 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9042   -0.0700   -1.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4838    0.8918   -2.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5183   -1.2481   -1.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9976   -2.1931   -2.3203 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8565    0.6998   -0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3141    0.0059    0.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0377   -1.2904    0.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2977    0.9173    1.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3246   -1.0142   -1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7395   -1.2991    0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7860   -0.3540   -0.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5634    1.5309   -0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7697   -0.1072    2.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4663    1.6961    2.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1055    1.0171    1.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1750    1.8397   -0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6768    0.8880   -1.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8138   -2.1078   -0.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0692   -1.6479   -1.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5804   -2.1142    0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3854    1.1177   -2.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0692    1.7812   -1.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7067    0.3433   -2.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3005    1.6222   -0.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6991    1.0794   -1.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4640   -0.1348    1.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2748   -2.0926    0.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7128   -1.2292   -0.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6896   -1.5803    1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0107    1.2751    0.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7655    1.7690    1.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8811    0.3157    2.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  3  0
  5  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  3  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  6 28  1  0
  6 29  1  0
  6 30  1  0
 12 31  1  0
 12 32  1  0
 12 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 18 42  1  0
M  END

  Mrv1652309112100252D          

 18 17  0  0  0  0            999 V2000
    2.8875    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  3  0  0  0  0
  9  5  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  3  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245348

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC(C)(N=NC(C)(CC(C)C)C#N)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C14H24N4/c1-11(2)7-13(5,9-15)17-18-14(6,10-16)8-12(3)4/h11-12H,7-8H2,1-6H3

> <INCHI_KEY>
WYGWHHGCAGTUCH-UHFFFAOYSA-N

> <FORMULA>
C14H24N4

> <MOLECULAR_WEIGHT>
248.374

> <EXACT_MASS>
248.200096789

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
28.851907240922834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-(1-cyano-1,3-dimethylbutyl)diazen-1-yl]-2,4-dimethylpentanenitrile

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
3.7785883473333337

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.762379912958036

> <JCHEM_POLAR_SURFACE_AREA>
72.3

> <JCHEM_REFRACTIVITY>
72.68280000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-(1-cyano-1,3-dimethylbutyl)diazen-1-yl]-2,4-dimethylpentanenitrile

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245348
     RDKit          3D
2,2'-Azobis(2,4-dimethylvaleronitrile)
 42 41  0  0  0  0  0  0  0  0999 V2000
   -4.6868   -0.5711   -0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9438    0.6746    0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0360    0.8124    1.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5914    0.8342   -0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5554   -0.1667    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8150   -1.5728   -0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1546   -0.0972    1.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8611   -0.0489    2.5508 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3518    0.2459   -0.7151 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6968   -0.4178   -0.6233 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9042   -0.0700   -1.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4838    0.8918   -2.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5183   -1.2481   -1.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9976   -2.1931   -2.3203 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8565    0.6998   -0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3141    0.0059    0.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0377   -1.2904    0.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2977    0.9173    1.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3246   -1.0142   -1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7395   -1.2991    0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7860   -0.3540   -0.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5634    1.5309   -0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7697   -0.1072    2.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4663    1.6961    2.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1055    1.0171    1.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1750    1.8397   -0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6768    0.8880   -1.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8138   -2.1078   -0.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0692   -1.6479   -1.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5804   -2.1142    0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3854    1.1177   -2.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0692    1.7812   -1.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7067    0.3433   -2.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3005    1.6222   -0.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6991    1.0794   -1.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4640   -0.1348    1.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2748   -2.0926    0.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7128   -1.2292   -0.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6896   -1.5803    1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0107    1.2751    0.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7655    1.7690    1.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8811    0.3157    2.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  3  0
  5  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  3  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  6 28  1  0
  6 29  1  0
  6 30  1  0
 12 31  1  0
 12 32  1  0
 12 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 18 42  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       5.390   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.390   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.080   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.644   0.564   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       4.977  -0.206   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       1.540   0.000   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.540  -2.667   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.850  -4.001   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.850  -1.334   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.564  -2.104   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       1.897  -2.874   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7    9                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7                                                            
CONECT    9    5   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   17                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   11   18                                                       
CONECT   18   17                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

COMPND    HMDB0245348
HETATM    1  C1  UNL     1      -4.687  -0.571  -0.138  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.944   0.675   0.241  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.036   0.812   1.741  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.591   0.834  -0.311  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.555  -0.167   0.003  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.815  -1.573  -0.417  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.155  -0.097   1.432  1.00  0.00           C  
HETATM    8  N1  UNL     1      -0.861  -0.049   2.551  1.00  0.00           N  
HETATM    9  N2  UNL     1      -0.352   0.246  -0.715  1.00  0.00           N  
HETATM   10  N3  UNL     1       0.697  -0.418  -0.623  1.00  0.00           N  
HETATM   11  C8  UNL     1       1.904  -0.070  -1.297  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.484   0.892  -2.422  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.518  -1.248  -1.856  1.00  0.00           C  
HETATM   14  N4  UNL     1       2.998  -2.193  -2.320  1.00  0.00           N  
HETATM   15  C11 UNL     1       2.857   0.700  -0.437  1.00  0.00           C  
HETATM   16  C12 UNL     1       3.314   0.006   0.798  1.00  0.00           C  
HETATM   17  C13 UNL     1       4.038  -1.290   0.519  1.00  0.00           C  
HETATM   18  C14 UNL     1       4.298   0.917   1.506  1.00  0.00           C  
HETATM   19  H1  UNL     1      -4.325  -1.014  -1.067  1.00  0.00           H  
HETATM   20  H2  UNL     1      -4.739  -1.299   0.724  1.00  0.00           H  
HETATM   21  H3  UNL     1      -5.786  -0.354  -0.322  1.00  0.00           H  
HETATM   22  H4  UNL     1      -4.563   1.531  -0.165  1.00  0.00           H  
HETATM   23  H5  UNL     1      -3.770  -0.107   2.282  1.00  0.00           H  
HETATM   24  H6  UNL     1      -3.466   1.696   2.044  1.00  0.00           H  
HETATM   25  H7  UNL     1      -5.106   1.017   1.977  1.00  0.00           H  
HETATM   26  H8  UNL     1      -2.175   1.840  -0.025  1.00  0.00           H  
HETATM   27  H9  UNL     1      -2.677   0.888  -1.433  1.00  0.00           H  
HETATM   28  H10 UNL     1      -0.814  -2.108  -0.355  1.00  0.00           H  
HETATM   29  H11 UNL     1      -2.069  -1.648  -1.495  1.00  0.00           H  
HETATM   30  H12 UNL     1      -2.580  -2.114   0.144  1.00  0.00           H  
HETATM   31  H13 UNL     1       2.385   1.118  -2.991  1.00  0.00           H  
HETATM   32  H14 UNL     1       1.069   1.781  -1.888  1.00  0.00           H  
HETATM   33  H15 UNL     1       0.707   0.343  -2.992  1.00  0.00           H  
HETATM   34  H16 UNL     1       2.301   1.622  -0.096  1.00  0.00           H  
HETATM   35  H17 UNL     1       3.699   1.079  -1.035  1.00  0.00           H  
HETATM   36  H18 UNL     1       2.464  -0.135   1.476  1.00  0.00           H  
HETATM   37  H19 UNL     1       3.275  -2.093   0.461  1.00  0.00           H  
HETATM   38  H20 UNL     1       4.713  -1.229  -0.337  1.00  0.00           H  
HETATM   39  H21 UNL     1       4.690  -1.580   1.395  1.00  0.00           H  
HETATM   40  H22 UNL     1       5.011   1.275   0.735  1.00  0.00           H  
HETATM   41  H23 UNL     1       3.766   1.769   1.975  1.00  0.00           H  
HETATM   42  H24 UNL     1       4.881   0.316   2.227  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3    4   22
CONECT    3   23   24   25
CONECT    4    5   26   27
CONECT    5    6    7    9
CONECT    6   28   29   30
CONECT    7    8    8    8
CONECT    9   10   10
CONECT   10   11
CONECT   11   12   13   15
CONECT   12   31   32   33
CONECT   13   14   14   14
CONECT   15   16   34   35
CONECT   16   17   18   36
CONECT   17   37   38   39
CONECT   18   40   41   42
END

HMDB0245348
     RDKit          3D
2,2'-Azobis(2,4-dimethylvaleronitrile)
 42 41  0  0  0  0  0  0  0  0999 V2000
   -4.6868   -0.5711   -0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9438    0.6746    0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0360    0.8124    1.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5914    0.8342   -0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5554   -0.1667    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8150   -1.5728   -0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1546   -0.0972    1.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8611   -0.0489    2.5508 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3518    0.2459   -0.7151 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6968   -0.4178   -0.6233 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9042   -0.0700   -1.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4838    0.8918   -2.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5183   -1.2481   -1.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9976   -2.1931   -2.3203 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8565    0.6998   -0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3141    0.0059    0.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0377   -1.2904    0.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2977    0.9173    1.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3246   -1.0142   -1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7395   -1.2991    0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7860   -0.3540   -0.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5634    1.5309   -0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7697   -0.1072    2.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4663    1.6961    2.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1055    1.0171    1.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1750    1.8397   -0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6768    0.8880   -1.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8138   -2.1078   -0.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0692   -1.6479   -1.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5804   -2.1142    0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3854    1.1177   -2.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0692    1.7812   -1.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7067    0.3433   -2.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3005    1.6222   -0.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6991    1.0794   -1.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4640   -0.1348    1.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2748   -2.0926    0.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7128   -1.2292   -0.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6896   -1.5803    1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0107    1.2751    0.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7655    1.7690    1.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8811    0.3157    2.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  3  0
  5  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  3  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  6 28  1  0
  6 29  1  0
  6 30  1  0
 12 31  1  0
 12 32  1  0
 12 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 18 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,2'-Azobis(2,4-dimethyl)valeronitrile	HMDB
ABDVN-2,2'	HMDB
AMVN	HMDB

Chemical Formula

C₁₄H₂₄N₄

Average Molecular Weight

248.374

Monoisotopic Molecular Weight

248.200096789

IUPAC Name

2-[2-(1-cyano-1,3-dimethylbutyl)diazen-1-yl]-2,4-dimethylpentanenitrile

Traditional Name

2-[2-(1-cyano-1,3-dimethylbutyl)diazen-1-yl]-2,4-dimethylpentanenitrile

CAS Registry Number

Not Available

SMILES

CC(C)CC(C)(N=NC(C)(CC(C)C)C#N)C#N

InChI Identifier

InChI=1S/C14H24N4/c1-11(2)7-13(5,9-15)17-18-14(6,10-16)8-12(3)4/h11-12H,7-8H2,1-6H3

InChI Key

WYGWHHGCAGTUCH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as azo compounds. These are derivatives of diazene(diimide), HN=NH, wherein both hydrogens are substituted by hydrocarbyl groups, e.G. PhN=NPh azobenzene or diphenyldiazene.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Azo compounds

Direct Parent

Azo compounds

Alternative Parents

Substituents

Azo compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Nitrile
Carbonitrile
Organopnictogen compound
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.53	ALOGPS
logP	3.78	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Basic)	-5.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	72.3 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	72.68 m³·mol⁻¹	ChemAxon
Polarizability	28.85 Å³	ChemAxon
Number of Rings	0	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]+	170.743	30932474
DeepCCS	[M-H]-	168.361	30932474
DeepCCS	[M-2H]-	202.409	30932474
DeepCCS	[M+Na]+	178.699	30932474
AllCCS	[M+H]+	161.8	32859911
AllCCS	[M+H-H2O]+	158.7	32859911
AllCCS	[M+NH4]+	164.7	32859911
AllCCS	[M+Na]+	165.5	32859911
AllCCS	[M-H]-	164.7	32859911
AllCCS	[M+Na-2H]-	165.7	32859911
AllCCS	[M+HCOO]-	166.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,2'-Azobis(2,4-dimethylvaleronitrile)	CC(C)CC(C)(N=NC(C)(CC(C)C)C#N)C#N	1814.5	Standard polar	33892256
2,2'-Azobis(2,4-dimethylvaleronitrile)	CC(C)CC(C)(N=NC(C)(CC(C)C)C#N)C#N	1468.8	Standard non polar	33892256
2,2'-Azobis(2,4-dimethylvaleronitrile)	CC(C)CC(C)(N=NC(C)(CC(C)C)C#N)C#N	1779.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2,2'-Azobis(2,4-dimethylvaleronitrile) GC-MS (Non-derivatized) - 70eV, Positive	splash10-07l6-6910000000-563a521eb68bf446493e	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,2'-Azobis(2,4-dimethylvaleronitrile) 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 - 2,2'-Azobis(2,4-dimethylvaleronitrile) 10V, Positive-QTOF	splash10-0002-0390000000-a26c5dcc1fb0782a2568	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2'-Azobis(2,4-dimethylvaleronitrile) 20V, Positive-QTOF	splash10-046s-1930000000-5cf3a7d6a005a203f207	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2'-Azobis(2,4-dimethylvaleronitrile) 40V, Positive-QTOF	splash10-07cr-9100000000-770f6e87da8ce57e751b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2'-Azobis(2,4-dimethylvaleronitrile) 10V, Negative-QTOF	splash10-0002-0090000000-73fddbda85b0c27f7eb4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2'-Azobis(2,4-dimethylvaleronitrile) 20V, Negative-QTOF	splash10-00di-0900000000-8f2404768d2ab8a87ff0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2'-Azobis(2,4-dimethylvaleronitrile) 40V, Negative-QTOF	splash10-0019-5900000000-203cfc2c64608edc0f08	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

21108218

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91537

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 2,2'-Azobis(2,4-dimethylvaleronitrile) (HMDB0245348)

MOL for HMDB0245348 (2,2'-Azobis(2,4-dimethylvaleronitrile))

3D MOL for HMDB0245348 (2,2'-Azobis(2,4-dimethylvaleronitrile))

3D SDF for HMDB0245348 (2,2'-Azobis(2,4-dimethylvaleronitrile))

3D-SDF for HMDB0245348 (2,2'-Azobis(2,4-dimethylvaleronitrile))

PDB for HMDB0245348 (2,2'-Azobis(2,4-dimethylvaleronitrile))

3D PDB for HMDB0245348 (2,2'-Azobis(2,4-dimethylvaleronitrile))

SMILES for HMDB0245348 (2,2'-Azobis(2,4-dimethylvaleronitrile))

INCHI for HMDB0245348 (2,2'-Azobis(2,4-dimethylvaleronitrile))

Structure for HMDB0245348 (2,2'-Azobis(2,4-dimethylvaleronitrile))

3D Structure for HMDB0245348 (2,2'-Azobis(2,4-dimethylvaleronitrile))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra