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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:10:29 UTC

Update Date

2021-09-26 22:51:23 UTC

HMDB ID

HMDB0243967

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-Nitropyrene

Description

1-nitropyrene 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 1-nitropyrene. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-nitropyrene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Nitropyrene 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

HMDB0243967
     RDKit          3D
1-Nitropyrene
 28 31  0  0  0  0  0  0  0  0999 V2000
    3.9945    2.0545   -0.3210 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7622    0.9390   -0.7731 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.7316    0.4238   -1.6366 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.6528    0.0983   -0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8596   -1.2960   -0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8255   -2.1641   -0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5493   -1.7012   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5008   -2.5479    0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7944   -2.0794    0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0602   -0.7253    0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3364   -0.2703    0.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5685    1.0832    0.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5268    1.9789    0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2457    1.4623    0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1981    2.3174   -0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1059    1.8794   -0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3643    0.5277   -0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2990   -0.3410   -0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9945    0.1102    0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8711   -1.6450   -0.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9889   -3.2400   -0.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3330   -3.6235    0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5796   -2.7956    0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1750   -0.9318    0.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5599    1.4696    0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6868    3.0420    0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3370    3.3891   -0.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8919    2.5858   -0.5006 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
 17  4  1  0
 18  7  1  0
 19 10  1  0
 19 14  1  0
  5 20  1  0
  6 21  1  0
  8 22  1  0
  9 23  1  0
 11 24  1  0
 12 25  1  0
 13 26  1  0
 15 27  1  0
 16 28  1  0
M  CHG  2   2   1   3  -1
M  END

  Mrv1572004191601212D          

 19 22  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   -0.3020    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
    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
    3.7934    1.8414    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
    2.9684    1.8414    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
    4.2059   -0.3020    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
    2.5559   -0.3020    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
    3.7934    0.4125    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
    1.3184    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
 10  2  1  0  0  0  0
 10  4  1  0  0  0  0
 11  3  2  0  0  0  0
 11  6  1  0  0  0  0
 12  5  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 14 13  2  0  0  0  0
 15 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16 12  2  0  0  0  0
 16 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 14  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243967

> <DATABASE_NAME>
hmdb

> <SMILES>
O=N(=O)C1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H9NO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H

> <INCHI_KEY>
ALRLPDGCPYIVHP-UHFFFAOYSA-N

> <FORMULA>
C16H9NO2

> <MOLECULAR_WEIGHT>
247.253

> <EXACT_MASS>
247.063328534

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
25.30290883014188

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-nitropyrene

> <ALOGPS_LOGP>
5.24

> <JCHEM_LOGP>
4.22391167

> <ALOGPS_LOGS>
-6.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
45.82

> <JCHEM_REFRACTIVITY>
74.04729999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.77e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-nitropyrene

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0243967
     RDKit          3D
1-Nitropyrene
 28 31  0  0  0  0  0  0  0  0999 V2000
    3.9945    2.0545   -0.3210 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7622    0.9390   -0.7731 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.7316    0.4238   -1.6366 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.6528    0.0983   -0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8596   -1.2960   -0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8255   -2.1641   -0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5493   -1.7012   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5008   -2.5479    0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7944   -2.0794    0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0602   -0.7253    0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3364   -0.2703    0.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5685    1.0832    0.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5268    1.9789    0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2457    1.4623    0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1981    2.3174   -0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1059    1.8794   -0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3643    0.5277   -0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2990   -0.3410   -0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9945    0.1102    0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8711   -1.6450   -0.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9889   -3.2400   -0.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3330   -3.6235    0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5796   -2.7956    0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1750   -0.9318    0.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5599    1.4696    0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6868    3.0420    0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3370    3.3891   -0.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8919    2.5858   -0.5006 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
 17  4  1  0
 18  7  1  0
 19 10  1  0
 19 14  1  0
  5 20  1  0
  6 21  1  0
  8 22  1  0
  9 23  1  0
 11 24  1  0
 12 25  1  0
 13 26  1  0
 15 27  1  0
 16 28  1  0
M  CHG  2   2   1   3  -1
M  END

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         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  -0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.391   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.081  -1.897   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.541  -1.897   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.081   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.231  -0.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.541   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.461   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.851  -0.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.851   2.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.771  -0.564   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.771   2.104   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.231   2.104   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.081   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.541   0.770   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       2.461   3.437   0.000  0.00  0.00           N+0
HETATM   18  O   UNK     0       0.921   3.437   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       3.231   4.771   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1   10                                                       
CONECT    3    1   11                                                       
CONECT    4    5   10                                                       
CONECT    5    4   12                                                       
CONECT    6    8   11                                                       
CONECT    7    9   12                                                       
CONECT    8    6   13                                                       
CONECT    9    7   14                                                       
CONECT   10    2    4   15                                                  
CONECT   11    3    6   15                                                  
CONECT   12    5    7   16                                                  
CONECT   13    8   14   16                                                  
CONECT   14    9   13   17                                                  
CONECT   15   10   11   16                                                  
CONECT   16   12   13   15                                                  
CONECT   17   14   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   44    0
END

COMPND    HMDB0243967
HETATM    1  O1  UNL     1       3.995   2.055  -0.321  1.00  0.00           O  
HETATM    2  N1  UNL     1       3.762   0.939  -0.773  1.00  0.00           N1+
HETATM    3  O2  UNL     1       4.732   0.424  -1.637  1.00  0.00           O1-
HETATM    4  C1  UNL     1       2.653   0.098  -0.512  1.00  0.00           C  
HETATM    5  C2  UNL     1       2.860  -1.296  -0.485  1.00  0.00           C  
HETATM    6  C3  UNL     1       1.826  -2.164  -0.241  1.00  0.00           C  
HETATM    7  C4  UNL     1       0.549  -1.701  -0.015  1.00  0.00           C  
HETATM    8  C5  UNL     1      -0.501  -2.548   0.231  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.794  -2.079   0.460  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.060  -0.725   0.445  1.00  0.00           C  
HETATM   11  C8  UNL     1      -3.336  -0.270   0.667  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.568   1.083   0.642  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.527   1.979   0.395  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.246   1.462   0.175  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.198   2.317  -0.073  1.00  0.00           C  
HETATM   16  C13 UNL     1       1.106   1.879  -0.303  1.00  0.00           C  
HETATM   17  C14 UNL     1       1.364   0.528  -0.283  1.00  0.00           C  
HETATM   18  C15 UNL     1       0.299  -0.341  -0.033  1.00  0.00           C  
HETATM   19  C16 UNL     1      -0.995   0.110   0.196  1.00  0.00           C  
HETATM   20  H1  UNL     1       3.871  -1.645  -0.665  1.00  0.00           H  
HETATM   21  H2  UNL     1       1.989  -3.240  -0.219  1.00  0.00           H  
HETATM   22  H3  UNL     1      -0.333  -3.623   0.253  1.00  0.00           H  
HETATM   23  H4  UNL     1      -2.580  -2.796   0.649  1.00  0.00           H  
HETATM   24  H5  UNL     1      -4.175  -0.932   0.864  1.00  0.00           H  
HETATM   25  H6  UNL     1      -4.560   1.470   0.812  1.00  0.00           H  
HETATM   26  H7  UNL     1      -2.687   3.042   0.372  1.00  0.00           H  
HETATM   27  H8  UNL     1      -0.337   3.389  -0.103  1.00  0.00           H  
HETATM   28  H9  UNL     1       1.892   2.586  -0.501  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5    5   17
CONECT    5    6   20
CONECT    6    7    7   21
CONECT    7    8   18
CONECT    8    9    9   22
CONECT    9   10   23
CONECT   10   11   11   19
CONECT   11   12   24
CONECT   12   13   13   25
CONECT   13   14   26
CONECT   14   15   15   19
CONECT   15   16   27
CONECT   16   17   17   28
CONECT   17   18
CONECT   18   19   19
END

HMDB0243967
     RDKit          3D
1-Nitropyrene
 28 31  0  0  0  0  0  0  0  0999 V2000
    3.9945    2.0545   -0.3210 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7622    0.9390   -0.7731 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.7316    0.4238   -1.6366 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.6528    0.0983   -0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8596   -1.2960   -0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8255   -2.1641   -0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5493   -1.7012   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5008   -2.5479    0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7944   -2.0794    0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0602   -0.7253    0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3364   -0.2703    0.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5685    1.0832    0.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5268    1.9789    0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2457    1.4623    0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1981    2.3174   -0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1059    1.8794   -0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3643    0.5277   -0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2990   -0.3410   -0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9945    0.1102    0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8711   -1.6450   -0.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9889   -3.2400   -0.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3330   -3.6235    0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5796   -2.7956    0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1750   -0.9318    0.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5599    1.4696    0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6868    3.0420    0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3370    3.3891   -0.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8919    2.5858   -0.5006 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
 17  4  1  0
 18  7  1  0
 19 10  1  0
 19 14  1  0
  5 20  1  0
  6 21  1  0
  8 22  1  0
  9 23  1  0
 11 24  1  0
 12 25  1  0
 13 26  1  0
 15 27  1  0
 16 28  1  0
M  CHG  2   2   1   3  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Nitropyrene	ChEBI

Chemical Formula

C₁₆H₉NO₂

Average Molecular Weight

247.253

Monoisotopic Molecular Weight

247.063328534

IUPAC Name

1-nitropyrene

Traditional Name

1-nitropyrene

CAS Registry Number

Not Available

SMILES

O=N(=O)C1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C=C1

InChI Identifier

InChI=1S/C16H9NO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H

InChI Key

ALRLPDGCPYIVHP-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
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
Organonitrogen compound
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

nitroarene (CHEBI:34107 )

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	5.24	ALOGPS
logP	4.22	ChemAxon
logS	-6.2	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	45.82 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	74.05 m³·mol⁻¹	ChemAxon
Polarizability	25.3 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]+	164.323	30932474
DeepCCS	[M-H]-	161.965	30932474
DeepCCS	[M-2H]-	194.851	30932474
DeepCCS	[M+Na]+	170.416	30932474
AllCCS	[M+H]+	153.7	32859911
AllCCS	[M+H-H2O]+	149.7	32859911
AllCCS	[M+NH4]+	157.4	32859911
AllCCS	[M+Na]+	158.4	32859911
AllCCS	[M-H]-	156.0	32859911
AllCCS	[M+Na-2H]-	154.5	32859911
AllCCS	[M+HCOO]-	152.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Nitropyrene	O=N(=O)C1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C=C1	3893.3	Standard polar	33892256
1-Nitropyrene	O=N(=O)C1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C=C1	2458.6	Standard non polar	33892256
1-Nitropyrene	O=N(=O)C1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C=C1	2590.7	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 - 1-Nitropyrene GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-0190000000-59d800f8e1dba2927597	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Nitropyrene 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 - 1-Nitropyrene 10V, Positive-QTOF	splash10-0002-0090000000-14ac07588b7346050cdb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Nitropyrene 20V, Positive-QTOF	splash10-0002-0090000000-cd0286c5ba1cd53b2f03	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Nitropyrene 40V, Positive-QTOF	splash10-0002-1090000000-d2b5ec99428ffd87aa66	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Nitropyrene 10V, Negative-QTOF	splash10-0002-0090000000-3577fc3e6dea8991ba11	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Nitropyrene 20V, Negative-QTOF	splash10-0002-0090000000-9c28cd5b2a72192e5895	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Nitropyrene 40V, Negative-QTOF	splash10-0002-2090000000-4b0bf2f45cd57150493d	2016-08-03	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

20390

KEGG Compound ID

C14421

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

1-Nitropyrene

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

34107

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 1-Nitropyrene (HMDB0243967)

MOL for HMDB0243967 (1-Nitropyrene)

3D MOL for HMDB0243967 (1-Nitropyrene)

3D SDF for HMDB0243967 (1-Nitropyrene)

3D-SDF for HMDB0243967 (1-Nitropyrene)

PDB for HMDB0243967 (1-Nitropyrene)

3D PDB for HMDB0243967 (1-Nitropyrene)

SMILES for HMDB0243967 (1-Nitropyrene)

INCHI for HMDB0243967 (1-Nitropyrene)

Structure for HMDB0243967 (1-Nitropyrene)

3D Structure for HMDB0243967 (1-Nitropyrene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra