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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:26:37 UTC

Update Date

2021-09-26 23:02:59 UTC

HMDB ID

HMDB0251138

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Diaminopyrene

Description

Diaminopyrene belongs to the class of organic compounds known as pyrenes. Pyrenes are compounds containing a pyrene moiety, which consists four fused benzene rings, resulting in a flat aromatic system. Based on a literature review a significant number of articles have been published on Diaminopyrene. This compound has been identified in human blood as reported by (PMID: 31557052 ). Diaminopyrene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Diaminopyrene 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

HMDB0251138
     RDKit          3D
Diaminopyrene
 30 33  0  0  0  0  0  0  0  0999 V2000
   -4.1102    1.1724   -0.2459 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7243    0.9196   -0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7513    1.8592   -0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3937    1.5302   -0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670    2.4883   -0.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953    2.1360   -0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3185    0.8303   -0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408    0.4901   -0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0448   -0.8067    0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0744   -1.7940    0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7410   -1.4407    0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7427   -2.3933    0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846   -2.0277    0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9816   -0.7195    0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3201   -0.3763    0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2728   -1.4046    0.2200 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0029    0.2287   -0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3465   -0.1385    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5561    1.6747    0.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7274    0.8866   -1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0508    2.8789   -0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2397    3.5102   -0.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6667    2.8816   -0.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4046    1.2394   -0.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1031   -1.0597    0.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3492   -2.8304    0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368   -3.4267    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3760   -2.7567    0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0777   -1.2149    0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2417   -2.3365   -0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 15  2  1  0
 17  4  1  0
 18  7  1  0
 18 11  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  5 22  1  0
  6 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 12 27  1  0
 13 28  1  0
 16 29  1  0
 16 30  1  0
M  END

  Mrv1652309112110262D          

 18 21  0  0  0  0            999 V2000
    5.4434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.8414    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
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  2  0  0  0  0
  3 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251138

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=C(N)C2=C3C(C=CC4=C3C(C=C2)=CC=C4)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H12N2/c17-13-8-11-5-4-9-2-1-3-10-6-7-12(16(13)18)15(11)14(9)10/h1-8H,17-18H2

> <INCHI_KEY>
BUAWIRPPAOOHKD-UHFFFAOYSA-N

> <FORMULA>
C16H12N2

> <MOLECULAR_WEIGHT>
232.286

> <EXACT_MASS>
232.100048394

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
25.83682441470905

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
pyrene-1,2-diamine

> <ALOGPS_LOGP>
3.34

> <JCHEM_LOGP>
2.6260755726666662

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.096628111624144

> <JCHEM_POLAR_SURFACE_AREA>
52.04

> <JCHEM_REFRACTIVITY>
76.12340000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyrene-1,2-diamine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251138
     RDKit          3D
Diaminopyrene
 30 33  0  0  0  0  0  0  0  0999 V2000
   -4.1102    1.1724   -0.2459 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7243    0.9196   -0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7513    1.8592   -0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3937    1.5302   -0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670    2.4883   -0.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953    2.1360   -0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3185    0.8303   -0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408    0.4901   -0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0448   -0.8067    0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0744   -1.7940    0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7410   -1.4407    0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7427   -2.3933    0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846   -2.0277    0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9816   -0.7195    0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3201   -0.3763    0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2728   -1.4046    0.2200 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0029    0.2287   -0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3465   -0.1385    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5561    1.6747    0.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7274    0.8866   -1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0508    2.8789   -0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2397    3.5102   -0.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6667    2.8816   -0.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4046    1.2394   -0.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1031   -1.0597    0.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3492   -2.8304    0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368   -3.4267    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3760   -2.7567    0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0777   -1.2149    0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2417   -2.3365   -0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 15  2  1  0
 17  4  1  0
 18  7  1  0
 18 11  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  5 22  1  0
  6 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 12 27  1  0
 13 28  1  0
 16 29  1  0
 16 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      10.161   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.391   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.851   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.081   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.851  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.391  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.081  -1.897   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.541  -1.897   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.771  -0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.541   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.771   2.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.231   2.104   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.461   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.231  -0.564   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       2.461  -1.897   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0       0.921   0.770   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       5.541   3.437   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.081   3.437   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   18                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9    4   11                                                  
CONECT   11   10   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13    9   15                                                  
CONECT   15   14                                                            
CONECT   16   13                                                            
CONECT   17   11   18                                                       
CONECT   18   17    3                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   42    0
END

COMPND    HMDB0251138
HETATM    1  N1  UNL     1      -4.110   1.172  -0.246  1.00  0.00           N  
HETATM    2  C1  UNL     1      -2.724   0.920  -0.190  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.751   1.859  -0.349  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.394   1.530  -0.279  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.567   2.488  -0.442  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.895   2.136  -0.369  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.319   0.830  -0.133  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.641   0.490  -0.061  1.00  0.00           C  
HETATM    9  C8  UNL     1       4.045  -0.807   0.173  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.074  -1.794   0.341  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.741  -1.441   0.267  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.743  -2.393   0.429  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.585  -2.028   0.353  1.00  0.00           C  
HETATM   14  C13 UNL     1      -0.982  -0.720   0.117  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.320  -0.376   0.045  1.00  0.00           C  
HETATM   16  N2  UNL     1      -3.273  -1.405   0.220  1.00  0.00           N  
HETATM   17  C15 UNL     1      -0.003   0.229  -0.044  1.00  0.00           C  
HETATM   18  C16 UNL     1       1.347  -0.138   0.032  1.00  0.00           C  
HETATM   19  H1  UNL     1      -4.556   1.675   0.546  1.00  0.00           H  
HETATM   20  H2  UNL     1      -4.727   0.887  -1.037  1.00  0.00           H  
HETATM   21  H3  UNL     1      -2.051   2.879  -0.533  1.00  0.00           H  
HETATM   22  H4  UNL     1       0.240   3.510  -0.627  1.00  0.00           H  
HETATM   23  H5  UNL     1       2.667   2.882  -0.495  1.00  0.00           H  
HETATM   24  H6  UNL     1       4.405   1.239  -0.188  1.00  0.00           H  
HETATM   25  H7  UNL     1       5.103  -1.060   0.227  1.00  0.00           H  
HETATM   26  H8  UNL     1       3.349  -2.830   0.528  1.00  0.00           H  
HETATM   27  H9  UNL     1       1.037  -3.427   0.615  1.00  0.00           H  
HETATM   28  H10 UNL     1      -1.376  -2.757   0.476  1.00  0.00           H  
HETATM   29  H11 UNL     1      -4.078  -1.215   0.859  1.00  0.00           H  
HETATM   30  H12 UNL     1      -3.242  -2.337  -0.234  1.00  0.00           H  
CONECT    1    2   19   20
CONECT    2    3    3   15
CONECT    3    4   21
CONECT    4    5    5   17
CONECT    5    6   22
CONECT    6    7    7   23
CONECT    7    8   18
CONECT    8    9    9   24
CONECT    9   10   25
CONECT   10   11   11   26
CONECT   11   12   18
CONECT   12   13   13   27
CONECT   13   14   28
CONECT   14   15   15   17
CONECT   15   16
CONECT   16   29   30
CONECT   17   18   18
END

HMDB0251138
     RDKit          3D
Diaminopyrene
 30 33  0  0  0  0  0  0  0  0999 V2000
   -4.1102    1.1724   -0.2459 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7243    0.9196   -0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7513    1.8592   -0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3937    1.5302   -0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670    2.4883   -0.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953    2.1360   -0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3185    0.8303   -0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408    0.4901   -0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0448   -0.8067    0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0744   -1.7940    0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7410   -1.4407    0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7427   -2.3933    0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846   -2.0277    0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9816   -0.7195    0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3201   -0.3763    0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2728   -1.4046    0.2200 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0029    0.2287   -0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3465   -0.1385    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5561    1.6747    0.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7274    0.8866   -1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0508    2.8789   -0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2397    3.5102   -0.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6667    2.8816   -0.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4046    1.2394   -0.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1031   -1.0597    0.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3492   -2.8304    0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368   -3.4267    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3760   -2.7567    0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0777   -1.2149    0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2417   -2.3365   -0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 15  2  1  0
 17  4  1  0
 18  7  1  0
 18 11  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  5 22  1  0
  6 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 12 27  1  0
 13 28  1  0
 16 29  1  0
 16 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₆H₁₂N₂

Average Molecular Weight

232.286

Monoisotopic Molecular Weight

232.100048394

IUPAC Name

pyrene-1,2-diamine

Traditional Name

pyrene-1,2-diamine

CAS Registry Number

Not Available

SMILES

NC1=C(N)C2=C3C(C=CC4=C3C(C=C2)=CC=C4)=C1

InChI Identifier

InChI=1S/C16H12N2/c17-13-8-11-5-4-9-2-1-3-10-6-7-12(16(13)18)15(11)14(9)10/h1-8H,17-18H2

InChI Key

BUAWIRPPAOOHKD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrenes. Pyrenes are compounds containing a pyrene moiety, which consists four fused benzene rings, resulting in a flat aromatic system.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Pyrenes

Sub Class

Not Available

Direct Parent

Pyrenes

Alternative Parents

Substituents

Pyrene
Phenanthrene
Naphthalene
Organic nitrogen compound
Hydrocarbon derivative
Primary amine
Organonitrogen compound
Amine
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	3.34	ALOGPS
logP	2.63	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Basic)	4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	52.04 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	76.12 m³·mol⁻¹	ChemAxon
Polarizability	25.84 Å³	ChemAxon
Number of Rings	4	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]+	176.149	30932474
DeepCCS	[M-H]-	173.791	30932474
DeepCCS	[M-2H]-	206.678	30932474
DeepCCS	[M+Na]+	182.243	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Diaminopyrene	NC1=C(N)C2=C3C(C=CC4=C3C(C=C2)=CC=C4)=C1	3851.4	Standard polar	33892256
Diaminopyrene	NC1=C(N)C2=C3C(C=CC4=C3C(C=C2)=CC=C4)=C1	2589.3	Standard non polar	33892256
Diaminopyrene	NC1=C(N)C2=C3C(C=CC4=C3C(C=C2)=CC=C4)=C1	2972.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Diaminopyrene,1TMS,isomer #1	C[Si](C)(C)NC1=CC2=CC=C3C=CC=C4C=CC(=C1N)C2=C34	2789.9	Semi standard non polar	33892256
Diaminopyrene,1TMS,isomer #1	C[Si](C)(C)NC1=CC2=CC=C3C=CC=C4C=CC(=C1N)C2=C34	2634.4	Standard non polar	33892256
Diaminopyrene,1TMS,isomer #1	C[Si](C)(C)NC1=CC2=CC=C3C=CC=C4C=CC(=C1N)C2=C34	3666.1	Standard polar	33892256
Diaminopyrene,1TMS,isomer #2	C[Si](C)(C)NC1=C(N)C=C2C=CC3=CC=CC4=CC=C1C2=C34	2806.8	Semi standard non polar	33892256
Diaminopyrene,1TMS,isomer #2	C[Si](C)(C)NC1=C(N)C=C2C=CC3=CC=CC4=CC=C1C2=C34	2585.2	Standard non polar	33892256
Diaminopyrene,1TMS,isomer #2	C[Si](C)(C)NC1=C(N)C=C2C=CC3=CC=CC4=CC=C1C2=C34	3833.8	Standard polar	33892256
Diaminopyrene,2TMS,isomer #1	C[Si](C)(C)NC1=CC2=CC=C3C=CC=C4C=CC(=C1N[Si](C)(C)C)C2=C34	2855.1	Semi standard non polar	33892256
Diaminopyrene,2TMS,isomer #1	C[Si](C)(C)NC1=CC2=CC=C3C=CC=C4C=CC(=C1N[Si](C)(C)C)C2=C34	2783.9	Standard non polar	33892256
Diaminopyrene,2TMS,isomer #1	C[Si](C)(C)NC1=CC2=CC=C3C=CC=C4C=CC(=C1N[Si](C)(C)C)C2=C34	3224.2	Standard polar	33892256
Diaminopyrene,2TMS,isomer #2	C[Si](C)(C)N(C1=CC2=CC=C3C=CC=C4C=CC(=C1N)C2=C34)[Si](C)(C)C	2817.3	Semi standard non polar	33892256
Diaminopyrene,2TMS,isomer #2	C[Si](C)(C)N(C1=CC2=CC=C3C=CC=C4C=CC(=C1N)C2=C34)[Si](C)(C)C	2763.3	Standard non polar	33892256
Diaminopyrene,2TMS,isomer #2	C[Si](C)(C)N(C1=CC2=CC=C3C=CC=C4C=CC(=C1N)C2=C34)[Si](C)(C)C	3303.6	Standard polar	33892256
Diaminopyrene,2TMS,isomer #3	C[Si](C)(C)N(C1=C(N)C=C2C=CC3=CC=CC4=CC=C1C2=C34)[Si](C)(C)C	2881.8	Semi standard non polar	33892256
Diaminopyrene,2TMS,isomer #3	C[Si](C)(C)N(C1=C(N)C=C2C=CC3=CC=CC4=CC=C1C2=C34)[Si](C)(C)C	2698.9	Standard non polar	33892256
Diaminopyrene,2TMS,isomer #3	C[Si](C)(C)N(C1=C(N)C=C2C=CC3=CC=CC4=CC=C1C2=C34)[Si](C)(C)C	3259.1	Standard polar	33892256
Diaminopyrene,3TMS,isomer #1	C[Si](C)(C)NC1=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2C=CC3=CC=CC4=CC=C1C2=C34	2848.2	Semi standard non polar	33892256
Diaminopyrene,3TMS,isomer #1	C[Si](C)(C)NC1=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2C=CC3=CC=CC4=CC=C1C2=C34	2917.5	Standard non polar	33892256
Diaminopyrene,3TMS,isomer #1	C[Si](C)(C)NC1=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2C=CC3=CC=CC4=CC=C1C2=C34	3053.4	Standard polar	33892256
Diaminopyrene,3TMS,isomer #2	C[Si](C)(C)NC1=CC2=CC=C3C=CC=C4C=CC(=C1N([Si](C)(C)C)[Si](C)(C)C)C2=C34	2862.7	Semi standard non polar	33892256
Diaminopyrene,3TMS,isomer #2	C[Si](C)(C)NC1=CC2=CC=C3C=CC=C4C=CC(=C1N([Si](C)(C)C)[Si](C)(C)C)C2=C34	2917.3	Standard non polar	33892256
Diaminopyrene,3TMS,isomer #2	C[Si](C)(C)NC1=CC2=CC=C3C=CC=C4C=CC(=C1N([Si](C)(C)C)[Si](C)(C)C)C2=C34	2996.6	Standard polar	33892256
Diaminopyrene,4TMS,isomer #1	C[Si](C)(C)N(C1=CC2=CC=C3C=CC=C4C=CC(=C1N([Si](C)(C)C)[Si](C)(C)C)C2=C34)[Si](C)(C)C	2875.7	Semi standard non polar	33892256
Diaminopyrene,4TMS,isomer #1	C[Si](C)(C)N(C1=CC2=CC=C3C=CC=C4C=CC(=C1N([Si](C)(C)C)[Si](C)(C)C)C2=C34)[Si](C)(C)C	3020.4	Standard non polar	33892256
Diaminopyrene,4TMS,isomer #1	C[Si](C)(C)N(C1=CC2=CC=C3C=CC=C4C=CC(=C1N([Si](C)(C)C)[Si](C)(C)C)C2=C34)[Si](C)(C)C	2878.2	Standard polar	33892256
Diaminopyrene,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC2=CC=C3C=CC=C4C=CC(=C1N)C2=C34	3069.6	Semi standard non polar	33892256
Diaminopyrene,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC2=CC=C3C=CC=C4C=CC(=C1N)C2=C34	2823.6	Standard non polar	33892256
Diaminopyrene,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC2=CC=C3C=CC=C4C=CC(=C1N)C2=C34	3710.2	Standard polar	33892256
Diaminopyrene,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=C(N)C=C2C=CC3=CC=CC4=CC=C1C2=C34	3062.0	Semi standard non polar	33892256
Diaminopyrene,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=C(N)C=C2C=CC3=CC=CC4=CC=C1C2=C34	2782.6	Standard non polar	33892256
Diaminopyrene,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=C(N)C=C2C=CC3=CC=CC4=CC=C1C2=C34	3863.8	Standard polar	33892256
Diaminopyrene,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC2=CC=C3C=CC=C4C=CC(=C1N[Si](C)(C)C(C)(C)C)C2=C34	3327.5	Semi standard non polar	33892256
Diaminopyrene,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC2=CC=C3C=CC=C4C=CC(=C1N[Si](C)(C)C(C)(C)C)C2=C34	3182.8	Standard non polar	33892256
Diaminopyrene,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC2=CC=C3C=CC=C4C=CC(=C1N[Si](C)(C)C(C)(C)C)C2=C34	3363.2	Standard polar	33892256
Diaminopyrene,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC2=CC=C3C=CC=C4C=CC(=C1N)C2=C34)[Si](C)(C)C(C)(C)C	3207.3	Semi standard non polar	33892256
Diaminopyrene,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC2=CC=C3C=CC=C4C=CC(=C1N)C2=C34)[Si](C)(C)C(C)(C)C	3188.1	Standard non polar	33892256
Diaminopyrene,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC2=CC=C3C=CC=C4C=CC(=C1N)C2=C34)[Si](C)(C)C(C)(C)C	3373.9	Standard polar	33892256
Diaminopyrene,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=C(N)C=C2C=CC3=CC=CC4=CC=C1C2=C34)[Si](C)(C)C(C)(C)C	3228.1	Semi standard non polar	33892256
Diaminopyrene,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=C(N)C=C2C=CC3=CC=CC4=CC=C1C2=C34)[Si](C)(C)C(C)(C)C	3135.1	Standard non polar	33892256
Diaminopyrene,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=C(N)C=C2C=CC3=CC=CC4=CC=C1C2=C34)[Si](C)(C)C(C)(C)C	3323.4	Standard polar	33892256
Diaminopyrene,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2C=CC3=CC=CC4=CC=C1C2=C34	3437.6	Semi standard non polar	33892256
Diaminopyrene,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2C=CC3=CC=CC4=CC=C1C2=C34	3533.5	Standard non polar	33892256
Diaminopyrene,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2C=CC3=CC=CC4=CC=C1C2=C34	3302.3	Standard polar	33892256
Diaminopyrene,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC2=CC=C3C=CC=C4C=CC(=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C34	3431.9	Semi standard non polar	33892256
Diaminopyrene,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC2=CC=C3C=CC=C4C=CC(=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C34	3515.5	Standard non polar	33892256
Diaminopyrene,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC2=CC=C3C=CC=C4C=CC(=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C34	3269.5	Standard polar	33892256
Diaminopyrene,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC2=CC=C3C=CC=C4C=CC(=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C34)[Si](C)(C)C(C)(C)C	3616.5	Semi standard non polar	33892256
Diaminopyrene,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC2=CC=C3C=CC=C4C=CC(=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C34)[Si](C)(C)C(C)(C)C	3728.6	Standard non polar	33892256
Diaminopyrene,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC2=CC=C3C=CC=C4C=CC(=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C34)[Si](C)(C)C(C)(C)C	3224.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Diaminopyrene GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-0090000000-80dad8c147d1c6b2960e	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diaminopyrene 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 - Diaminopyrene 10V, Positive-QTOF	splash10-001i-0090000000-1cd052f60e6f1a720dcf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diaminopyrene 20V, Positive-QTOF	splash10-001i-0090000000-1cd052f60e6f1a720dcf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diaminopyrene 40V, Positive-QTOF	splash10-0fc0-0790000000-e0b8222bad49434f850e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diaminopyrene 10V, Negative-QTOF	splash10-001i-0090000000-94c5da06ce8c24221fb4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diaminopyrene 20V, Negative-QTOF	splash10-001i-0090000000-94c5da06ce8c24221fb4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diaminopyrene 40V, Negative-QTOF	splash10-0fb9-0690000000-938950bbc67d05c64c11	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

10745409

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15261011

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 Diaminopyrene (HMDB0251138)

MOL for HMDB0251138 (Diaminopyrene)

3D MOL for HMDB0251138 (Diaminopyrene)

3D SDF for HMDB0251138 (Diaminopyrene)

3D-SDF for HMDB0251138 (Diaminopyrene)

PDB for HMDB0251138 (Diaminopyrene)

3D PDB for HMDB0251138 (Diaminopyrene)

SMILES for HMDB0251138 (Diaminopyrene)

INCHI for HMDB0251138 (Diaminopyrene)

Structure for HMDB0251138 (Diaminopyrene)

3D Structure for HMDB0251138 (Diaminopyrene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra