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Showing metabocard for N,N-Diamylnitrosamine (HMDB0255252)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 14:50:40 UTC
Update Date2021-09-26 23:09:53 UTC
HMDB IDHMDB0255252
Secondary Accession NumbersNone
Metabolite Identification
Common NameN,N-Diamylnitrosamine
Descriptionnitrosodipentylamine belongs to the class of organic compounds known as organic n-nitroso compounds. These are organic compounds containing a n-nitroso group -NN=O. Based on a literature review very few articles have been published on nitrosodipentylamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). N,n-diamylnitrosamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N,N-Diamylnitrosamine 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0255252 (N,N-Diamylnitrosamine)


  Mrv1652309112116502D          

 13 12  0  0  0  0            999 V2000
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.0329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    1.6204    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
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3D MOL for HMDB0255252 (N,N-Diamylnitrosamine)

HMDB0255252
     RDKit          3D
N,N-Diamylnitrosamine
 35 34  0  0  0  0  0  0  0  0999 V2000
    4.2537    0.2475    1.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8419    1.2568   -0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5042    0.4905   -1.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3792   -0.4704   -1.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1227    0.1902   -0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0587   -0.7551   -0.3206 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2272   -0.1880    0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2269   -1.2796    0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5373   -0.8292    0.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3554    0.0971    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8333    1.4456   -0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2650   -2.1014   -0.5040 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1570   -2.7108   -1.5073 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8114   -0.5552    0.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3359   -0.1797    1.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8720    0.7540    1.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0136    1.8621    0.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7115    1.9536   -0.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2208    1.1939   -2.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3987   -0.0632   -1.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7653   -1.1764   -0.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2533   -1.0932   -1.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3084    0.8028    0.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7709    0.8563   -1.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5241    0.5684   -0.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0050    0.3427    1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2701   -1.9953   -0.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7837   -1.9239    1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3900   -0.4634    1.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1824   -1.7526    1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7144   -0.3822   -0.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3347    0.2204    0.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4999    1.6038   -1.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7145    2.1691   -0.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1313    1.8645    0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  6 12  1  0
 12 13  2  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 11 35  1  0
M  END
Download

3D SDF for HMDB0255252 (N,N-Diamylnitrosamine)


  Mrv1652309112116502D          

 13 12  0  0  0  0            999 V2000
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.0329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    1.6204    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255252

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCN(CCCCC)N=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H22N2O/c1-3-5-7-9-12(11-13)10-8-6-4-2/h3-10H2,1-2H3

> <INCHI_KEY>
OELWBYBVFOLSTA-UHFFFAOYSA-N

> <FORMULA>
C10H22N2O

> <MOLECULAR_WEIGHT>
186.299

> <EXACT_MASS>
186.173213336

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
23.290327711239975

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
nitrosodipentylamine

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
3.575549181666667

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.302277222095246

> <JCHEM_POLAR_SURFACE_AREA>
32.67

> <JCHEM_REFRACTIVITY>
56.9997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-nitrosodiamylamine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0255252 (N,N-Diamylnitrosamine)

HMDB0255252
     RDKit          3D
N,N-Diamylnitrosamine
 35 34  0  0  0  0  0  0  0  0999 V2000
    4.2537    0.2475    1.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8419    1.2568   -0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5042    0.4905   -1.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3792   -0.4704   -1.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1227    0.1902   -0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0587   -0.7551   -0.3206 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2272   -0.1880    0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2269   -1.2796    0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5373   -0.8292    0.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3554    0.0971    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8333    1.4456   -0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2650   -2.1014   -0.5040 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1570   -2.7108   -1.5073 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8114   -0.5552    0.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3359   -0.1797    1.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8720    0.7540    1.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0136    1.8621    0.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7115    1.9536   -0.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2208    1.1939   -2.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3987   -0.0632   -1.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7653   -1.1764   -0.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2533   -1.0932   -1.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3084    0.8028    0.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7709    0.8563   -1.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5241    0.5684   -0.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0050    0.3427    1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2701   -1.9953   -0.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7837   -1.9239    1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3900   -0.4634    1.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1824   -1.7526    1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7144   -0.3822   -0.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3347    0.2204    0.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4999    1.6038   -1.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7145    2.1691   -0.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1313    1.8645    0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  6 12  1  0
 12 13  2  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 11 35  1  0
M  END
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PDB for HMDB0255252 (N,N-Diamylnitrosamine)

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       7.906   6.105   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      14.575   5.335   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.243   6.105   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      14.575   3.795   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0      15.908   3.025   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    6   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
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3D PDB for HMDB0255252 (N,N-Diamylnitrosamine)

COMPND    HMDB0255252
HETATM    1  C1  UNL     1       4.254   0.248   1.000  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.842   1.257  -0.061  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.504   0.491  -1.313  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.379  -0.470  -1.032  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.123   0.190  -0.575  1.00  0.00           C  
HETATM    6  N1  UNL     1       0.059  -0.755  -0.321  1.00  0.00           N  
HETATM    7  C6  UNL     1      -1.227  -0.188   0.137  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.227  -1.280   0.359  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.537  -0.829   0.844  1.00  0.00           C  
HETATM   10  C9  UNL     1      -4.355   0.097   0.047  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.833   1.446  -0.260  1.00  0.00           C  
HETATM   12  N2  UNL     1       0.265  -2.101  -0.504  1.00  0.00           N  
HETATM   13  O1  UNL     1      -0.157  -2.711  -1.507  1.00  0.00           O  
HETATM   14  H1  UNL     1       4.811  -0.555   0.512  1.00  0.00           H  
HETATM   15  H2  UNL     1       3.336  -0.180   1.442  1.00  0.00           H  
HETATM   16  H3  UNL     1       4.872   0.754   1.792  1.00  0.00           H  
HETATM   17  H4  UNL     1       3.014   1.862   0.326  1.00  0.00           H  
HETATM   18  H5  UNL     1       4.712   1.954  -0.238  1.00  0.00           H  
HETATM   19  H6  UNL     1       3.221   1.194  -2.151  1.00  0.00           H  
HETATM   20  H7  UNL     1       4.399  -0.063  -1.679  1.00  0.00           H  
HETATM   21  H8  UNL     1       2.765  -1.176  -0.244  1.00  0.00           H  
HETATM   22  H9  UNL     1       2.253  -1.093  -1.935  1.00  0.00           H  
HETATM   23  H10 UNL     1       1.308   0.803   0.319  1.00  0.00           H  
HETATM   24  H11 UNL     1       0.771   0.856  -1.388  1.00  0.00           H  
HETATM   25  H12 UNL     1      -1.524   0.568  -0.616  1.00  0.00           H  
HETATM   26  H13 UNL     1      -1.005   0.343   1.082  1.00  0.00           H  
HETATM   27  H14 UNL     1      -2.270  -1.995  -0.498  1.00  0.00           H  
HETATM   28  H15 UNL     1      -1.784  -1.924   1.184  1.00  0.00           H  
HETATM   29  H16 UNL     1      -3.390  -0.463   1.912  1.00  0.00           H  
HETATM   30  H17 UNL     1      -4.182  -1.753   1.016  1.00  0.00           H  
HETATM   31  H18 UNL     1      -4.714  -0.382  -0.919  1.00  0.00           H  
HETATM   32  H19 UNL     1      -5.335   0.220   0.611  1.00  0.00           H  
HETATM   33  H20 UNL     1      -3.500   1.604  -1.311  1.00  0.00           H  
HETATM   34  H21 UNL     1      -4.715   2.169  -0.184  1.00  0.00           H  
HETATM   35  H22 UNL     1      -3.131   1.865   0.497  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6   23   24
CONECT    6    7   12
CONECT    7    8   25   26
CONECT    8    9   27   28
CONECT    9   10   29   30
CONECT   10   11   31   32
CONECT   11   33   34   35
CONECT   12   13   13
END
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SMILES for HMDB0255252 (N,N-Diamylnitrosamine)

CCCCCN(CCCCC)N=O
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INCHI for HMDB0255252 (N,N-Diamylnitrosamine)

InChI=1S/C10H22N2O/c1-3-5-7-9-12(11-13)10-8-6-4-2/h3-10H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
N,N-DipentylnitrosamineMeSH
N-NitrosodiamylamineMeSH
Chemical FormulaC10H22N2O
Average Molecular Weight186.299
Monoisotopic Molecular Weight186.173213336
IUPAC Namenitrosodipentylamine
Traditional NameN-nitrosodiamylamine
CAS Registry NumberNot Available
SMILES
CCCCCN(CCCCC)N=O
InChI Identifier
InChI=1S/C10H22N2O/c1-3-5-7-9-12(11-13)10-8-6-4-2/h3-10H2,1-2H3
InChI KeyOELWBYBVFOLSTA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organic n-nitroso compounds. These are organic compounds containing a n-nitroso group -NN=O.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassOrganic nitroso compounds
Direct ParentOrganic N-nitroso compounds
Alternative Parents
Substituents
  • Organic n-nitroso compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.64ALOGPS
logP3.58ChemAxon
logS-3.1ALOGPS
pKa (Strongest Basic)3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area32.67 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity57 m³·mol⁻¹ChemAxon
Polarizability23.29 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+148.330932474
DeepCCS[M-H]-144.63130932474
DeepCCS[M-2H]-182.19130932474
DeepCCS[M+Na]+157.60430932474
AllCCS[M+H]+148.732859911
AllCCS[M+H-H2O]+145.232859911
AllCCS[M+NH4]+152.032859911
AllCCS[M+Na]+153.032859911
AllCCS[M-H]-148.432859911
AllCCS[M+Na-2H]-150.132859911
AllCCS[M+HCOO]-152.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N,N-DiamylnitrosamineCCCCCN(CCCCC)N=O1881.2Standard polar33892256
N,N-DiamylnitrosamineCCCCCN(CCCCC)N=O1287.4Standard non polar33892256
N,N-DiamylnitrosamineCCCCCN(CCCCC)N=O1451.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N,N-Diamylnitrosamine GC-MS (Non-derivatized) - 70eV, Positivesplash10-05i0-9300000000-3eb8a2ff58ff066190562021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N,N-Diamylnitrosamine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID220998
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]