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Showing metabocard for Dinitropyrene (HMDB0251422)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:46:52 UTC
Update Date2021-09-26 23:03:25 UTC
HMDB IDHMDB0251422
Secondary Accession NumbersNone
Metabolite Identification
Common NameDinitropyrene
DescriptionDinitropyrene 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 Dinitropyrene. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dinitropyrene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dinitropyrene 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 HMDB0251422 (Dinitropyrene)

  Mrv1652309112110472D          

 22 25  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  3  0  0  0  0  0  0  0  0  0  0
    1.7309   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4934    0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0809   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809    1.1270    0.0000 O   0  5  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
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  2  0  0  0  0
  3 22  1  0  0  0  0
M  CHG  4  15   1  17  -1  18   1  20  -1
M  END
Download

3D MOL for HMDB0251422 (Dinitropyrene)

HMDB0251422
     RDKit          3D
Dinitropyrene
 30 33  0  0  0  0  0  0  0  0999 V2000
   -4.2704   -1.9738    1.9334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3793   -2.3879    1.1749 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.5271   -3.6576    0.6750 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.2218   -1.6615    0.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0175   -2.2973    0.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0984   -1.5786    0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2955   -2.2139   -0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4147   -1.4938   -0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3806   -0.1153   -0.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4946    0.6076   -1.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4803    1.9898   -1.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2893    2.6286   -0.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1706    1.9143   -0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0352    2.5309   -0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1427    1.8065    0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1251    0.4346    0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2406   -0.2883    0.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4402    0.3950    0.9162 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.0970    0.8355   -0.0386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9437    0.6156    2.1730 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.0717   -0.2027    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1890    0.5247   -0.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0004   -3.3785    0.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3031   -3.2891   -0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3464   -1.9830   -0.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4214    0.0640   -1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3666    2.5342   -1.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2640    3.7039   -0.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0729    3.6223   -0.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0722    2.3141    0.3415 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  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
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 16 21  1  0
 21 22  2  0
 17  4  1  0
 21  6  1  0
 22  9  1  0
 22 13  1  0
  5 23  1  0
  7 24  1  0
  8 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 14 29  1  0
 15 30  1  0
M  CHG  4   2   1   3  -1  18   1  20  -1
M  END
Download

3D SDF for HMDB0251422 (Dinitropyrene)

  Mrv1652309112110472D          

 22 25  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  3  0  0  0  0  0  0  0  0  0  0
    1.7309   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4934    0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0809   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809    1.1270    0.0000 O   0  5  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
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  2  0  0  0  0
  3 22  1  0  0  0  0
M  CHG  4  15   1  17  -1  18   1  20  -1
M  END
> <DATABASE_ID>
HMDB0251422

> <DATABASE_NAME>
hmdb

> <SMILES>
[O-][N+](=O)C1=C(C2=C3C(C=CC4=C3C(C=C2)=CC=C4)=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H8N2O4/c19-17(20)13-8-11-5-4-9-2-1-3-10-6-7-12(15(11)14(9)10)16(13)18(21)22/h1-8H

> <INCHI_KEY>
PEOXEBCFEGFKKE-UHFFFAOYSA-N

> <FORMULA>
C16H8N2O4

> <MOLECULAR_WEIGHT>
292.25

> <EXACT_MASS>
292.048406746

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
27.952527998866373

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2-dinitropyrene

> <ALOGPS_LOGP>
4.21

> <JCHEM_LOGP>
4.1638958593333335

> <ALOGPS_LOGS>
-6.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
86.28

> <JCHEM_REFRACTIVITY>
79.3636

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2-dinitropyrene

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0251422 (Dinitropyrene)

HMDB0251422
     RDKit          3D
Dinitropyrene
 30 33  0  0  0  0  0  0  0  0999 V2000
   -4.2704   -1.9738    1.9334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3793   -2.3879    1.1749 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.5271   -3.6576    0.6750 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.2218   -1.6615    0.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0175   -2.2973    0.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0984   -1.5786    0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2955   -2.2139   -0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4147   -1.4938   -0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3806   -0.1153   -0.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4946    0.6076   -1.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4803    1.9898   -1.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2893    2.6286   -0.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1706    1.9143   -0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0352    2.5309   -0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1427    1.8065    0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1251    0.4346    0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2406   -0.2883    0.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4402    0.3950    0.9162 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.0970    0.8355   -0.0386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9437    0.6156    2.1730 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.0717   -0.2027    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1890    0.5247   -0.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0004   -3.3785    0.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3031   -3.2891   -0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3464   -1.9830   -0.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4214    0.0640   -1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3666    2.5342   -1.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2640    3.7039   -0.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0729    3.6223   -0.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0722    2.3141    0.3415 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  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
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 16 21  1  0
 21 22  2  0
 17  4  1  0
 21  6  1  0
 22  9  1  0
 22 13  1  0
  5 23  1  0
  7 24  1  0
  8 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 14 29  1  0
 15 30  1  0
M  CHG  4   2   1   3  -1  18   1  20  -1
M  END
Download

PDB for HMDB0251422 (Dinitropyrene)

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+1
HETATM   16  O   UNK     0       3.231  -3.231   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.921  -1.897   0.000  0.00  0.00           O-1
HETATM   18  N   UNK     0       0.921   0.770   0.000  0.00  0.00           N+1
HETATM   19  O   UNK     0       0.151  -0.564   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.151   2.104   0.000  0.00  0.00           O-1
HETATM   21  C   UNK     0       5.541   3.437   0.000  0.00  0.00           C+0
HETATM   22  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   22                                                  
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   21                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13    9   15                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   13   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   11   22                                                       
CONECT   22   21    3                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   50    0
END
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3D PDB for HMDB0251422 (Dinitropyrene)

COMPND    HMDB0251422
HETATM    1  O1  UNL     1      -4.270  -1.974   1.933  1.00  0.00           O  
HETATM    2  N1  UNL     1      -3.379  -2.388   1.175  1.00  0.00           N1+
HETATM    3  O2  UNL     1      -3.527  -3.658   0.675  1.00  0.00           O1-
HETATM    4  C1  UNL     1      -2.222  -1.662   0.783  1.00  0.00           C  
HETATM    5  C2  UNL     1      -1.018  -2.297   0.513  1.00  0.00           C  
HETATM    6  C3  UNL     1       0.098  -1.579   0.131  1.00  0.00           C  
HETATM    7  C4  UNL     1       1.295  -2.214  -0.135  1.00  0.00           C  
HETATM    8  C5  UNL     1       2.415  -1.494  -0.516  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.381  -0.115  -0.645  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.495   0.608  -1.023  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.480   1.990  -1.158  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.289   2.629  -0.894  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.171   1.914  -0.515  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.035   2.531  -0.243  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.143   1.806   0.136  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.125   0.435   0.268  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.241  -0.288   0.651  1.00  0.00           C  
HETATM   18  N2  UNL     1      -3.440   0.395   0.916  1.00  0.00           N1+
HETATM   19  O3  UNL     1      -4.097   0.835  -0.039  1.00  0.00           O  
HETATM   20  O4  UNL     1      -3.944   0.616   2.173  1.00  0.00           O1-
HETATM   21  C15 UNL     1       0.072  -0.203   0.001  1.00  0.00           C  
HETATM   22  C16 UNL     1       1.189   0.525  -0.381  1.00  0.00           C  
HETATM   23  H1  UNL     1      -1.000  -3.379   0.619  1.00  0.00           H  
HETATM   24  H2  UNL     1       1.303  -3.289  -0.030  1.00  0.00           H  
HETATM   25  H3  UNL     1       3.346  -1.983  -0.723  1.00  0.00           H  
HETATM   26  H4  UNL     1       4.421   0.064  -1.226  1.00  0.00           H  
HETATM   27  H5  UNL     1       4.367   2.534  -1.455  1.00  0.00           H  
HETATM   28  H6  UNL     1       2.264   3.704  -0.994  1.00  0.00           H  
HETATM   29  H7  UNL     1      -0.073   3.622  -0.341  1.00  0.00           H  
HETATM   30  H8  UNL     1      -2.072   2.314   0.341  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5    5   17
CONECT    5    6   23
CONECT    6    7    7   21
CONECT    7    8   24
CONECT    8    9    9   25
CONECT    9   10   22
CONECT   10   11   11   26
CONECT   11   12   27
CONECT   12   13   13   28
CONECT   13   14   22
CONECT   14   15   15   29
CONECT   15   16   30
CONECT   16   17   17   21
CONECT   17   18
CONECT   18   19   19   20
CONECT   21   22   22
END
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SMILES for HMDB0251422 (Dinitropyrene)

[O-][N+](=O)C1=C(C2=C3C(C=CC4=C3C(C=C2)=CC=C4)=C1)[N+]([O-])=O
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INCHI for HMDB0251422 (Dinitropyrene)

InChI=1S/C16H8N2O4/c19-17(20)13-8-11-5-4-9-2-1-3-10-6-7-12(15(11)14(9)10)16(13)18(21)22/h1-8H
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC16H8N2O4
Average Molecular Weight292.25
Monoisotopic Molecular Weight292.048406746
IUPAC Name1,2-dinitropyrene
Traditional Name1,2-dinitropyrene
CAS Registry NumberNot Available
SMILES
[O-][N+](=O)C1=C(C2=C3C(C=CC4=C3C(C=C2)=CC=C4)=C1)[N+]([O-])=O
InChI Identifier
InChI=1S/C16H8N2O4/c19-17(20)13-8-11-5-4-9-2-1-3-10-6-7-12(15(11)14(9)10)16(13)18(21)22/h1-8H
InChI KeyPEOXEBCFEGFKKE-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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPyrenes
Sub ClassNot Available
Direct ParentPyrenes
Alternative Parents
Substituents
  • Pyrene
  • Phenanthrene
  • 1-nitronaphthalene
  • 2-nitronaphthalene
  • Naphthalene
  • Nitroaromatic compound
  • C-nitro compound
  • Organic nitro compound
  • Organic oxoazanium
  • Organic 1,3-dipolar compound
  • Allyl-type 1,3-dipolar organic compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic salt
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organic oxide
  • Organic cation
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
logP4.21ALOGPS
logP4.16ChemAxon
logS-6.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area86.28 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity79.36 m³·mol⁻¹ChemAxon
Polarizability27.95 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Dinitropyrene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-0090000000-5a7c3c2c24b38d182c372021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dinitropyrene 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 ID2298286
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3033659
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 ]