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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:06:45 UTC

Update Date

2021-09-26 22:56:34 UTC

HMDB ID

HMDB0247097

Secondary Accession Numbers

None

Metabolite Identification

Common Name

6-Nitrochrysene

Description

6-nitrochrysene belongs to the class of organic compounds known as chrysenes. Chrysenes are compounds containing the polyaromatic chrysene moiety, which consists of a benzene ring fused to a phenanthrene ring system to form Benzo[a]phenanthrene. Based on a literature review very few articles have been published on 6-nitrochrysene. This compound has been identified in human blood as reported by (PMID: 31557052 ). 6-nitrochrysene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 6-Nitrochrysene 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

HMDB0247097
     RDKit          3D
6-Nitrochrysene
 32 35  0  0  0  0  0  0  0  0999 V2000
   -2.9999    3.1799    1.2234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9999    2.8985    0.5655 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.3353    4.0087    0.0279 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.4685    1.6246    0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0906    1.5205    0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5391    0.3369    0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9228    0.2722   -0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6819    1.4011    0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0528    1.2743    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6672    0.0523   -0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9253   -1.0730   -0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5301   -0.9509   -0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7981   -2.0982   -0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4008   -2.0123   -0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2553   -0.8156   -0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6357   -0.7499   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3983   -1.8801   -0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7731   -1.8052   -0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4088   -0.6095    0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6133    0.5208    0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2311    0.4939    0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4626    2.4271    0.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3009    2.3836    0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6957    2.1524    0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7591    0.0363   -0.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3801   -2.0190   -0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2459   -3.0596   -0.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1865   -2.8987   -0.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0063   -2.8598   -0.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4008   -2.6952   -0.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4817   -0.5414    0.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0774    1.4852    0.4230 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
 19 20  1  0
 20 21  2  0
 21  4  1  0
 15  6  1  0
 21 16  1  0
 12  7  1  0
  5 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 13 27  1  0
 14 28  1  0
 17 29  1  0
 18 30  1  0
 19 31  1  0
 20 32  1  0
M  CHG  2   2   1   3  -1
M  END

  Mrv1572004191602092D          

 21 24  0  0  0  0            999 V2000
   -0.0957   -2.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744   -1.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352   -2.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052   -1.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   -2.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845   -1.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251   -2.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651   -1.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946   -3.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -3.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -0.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -2.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246   -1.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850   -2.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748   -2.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550   -1.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347   -1.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149   -0.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850   -0.0357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4951    0.1202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449    0.5880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 10  9  2  0  0  0  0
 12  5  2  0  0  0  0
 12  9  1  0  0  0  0
 13  6  2  0  0  0  0
 13 12  1  0  0  0  0
 14  7  2  0  0  0  0
 15 10  1  0  0  0  0
 15 14  1  0  0  0  0
 16  8  2  0  0  0  0
 16 14  1  0  0  0  0
 17 11  1  0  0  0  0
 17 13  1  0  0  0  0
 17 15  2  0  0  0  0
 18 11  2  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247097

> <DATABASE_NAME>
hmdb

> <SMILES>
O=N(=O)C1=CC2=C(C=CC3=CC=CC=C23)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C18H11NO2/c20-19(21)18-11-17-13-6-2-1-5-12(13)9-10-15(17)14-7-3-4-8-16(14)18/h1-11H

> <INCHI_KEY>
UAWLTQJFZUYROA-UHFFFAOYSA-N

> <FORMULA>
C18H11NO2

> <MOLECULAR_WEIGHT>
273.291

> <EXACT_MASS>
273.078978598

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
28.927187987725606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-nitrochrysene

> <ALOGPS_LOGP>
5.65

> <JCHEM_LOGP>
4.881660275333333

> <ALOGPS_LOGS>
-6.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
45.82

> <JCHEM_REFRACTIVITY>
82.73329999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.06e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-nitrochrysene

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247097
     RDKit          3D
6-Nitrochrysene
 32 35  0  0  0  0  0  0  0  0999 V2000
   -2.9999    3.1799    1.2234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9999    2.8985    0.5655 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.3353    4.0087    0.0279 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.4685    1.6246    0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0906    1.5205    0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5391    0.3369    0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9228    0.2722   -0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6819    1.4011    0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0528    1.2743    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6672    0.0523   -0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9253   -1.0730   -0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5301   -0.9509   -0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7981   -2.0982   -0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4008   -2.0123   -0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2553   -0.8156   -0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6357   -0.7499   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3983   -1.8801   -0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7731   -1.8052   -0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4088   -0.6095    0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6133    0.5208    0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2311    0.4939    0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4626    2.4271    0.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3009    2.3836    0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6957    2.1524    0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7591    0.0363   -0.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3801   -2.0190   -0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2459   -3.0596   -0.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1865   -2.8987   -0.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0063   -2.8598   -0.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4008   -2.6952   -0.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4817   -0.5414    0.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0774    1.4852    0.4230 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
 19 20  1  0
 20 21  2  0
 21  4  1  0
 15  6  1  0
 21 16  1  0
 12  7  1  0
  5 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 13 27  1  0
 14 28  1  0
 17 29  1  0
 18 30  1  0
 19 31  1  0
 20 32  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      -0.179  -4.141   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.326  -2.686   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.399  -5.014   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.903  -3.559   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.830  -5.305   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.838  -2.395   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.887  -5.305   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.895  -2.395   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.350  -6.178   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.862  -5.887   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.862  -1.813   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.342  -5.014   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.846  -3.559   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.879  -4.141   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.366  -4.432   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.383  -2.686   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.358  -3.268   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.375  -1.522   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       6.879  -0.067   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0       8.391   0.224   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       5.870   1.098   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    6                                                       
CONECT    3    4    7                                                       
CONECT    4    3    8                                                       
CONECT    5    1   12                                                       
CONECT    6    2   13                                                       
CONECT    7    3   14                                                       
CONECT    8    4   16                                                       
CONECT    9   10   12                                                       
CONECT   10    9   15                                                       
CONECT   11   17   18                                                       
CONECT   12    5    9   13                                                  
CONECT   13    6   12   17                                                  
CONECT   14    7   15   16                                                  
CONECT   15   10   14   17                                                  
CONECT   16    8   14   18                                                  
CONECT   17   11   13   15                                                  
CONECT   18   11   16   19                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   48    0
END

COMPND    HMDB0247097
HETATM    1  O1  UNL     1      -3.000   3.180   1.223  1.00  0.00           O  
HETATM    2  N1  UNL     1      -2.000   2.898   0.565  1.00  0.00           N1+
HETATM    3  O2  UNL     1      -1.335   4.009   0.028  1.00  0.00           O1-
HETATM    4  C1  UNL     1      -1.469   1.625   0.339  1.00  0.00           C  
HETATM    5  C2  UNL     1      -0.091   1.521   0.256  1.00  0.00           C  
HETATM    6  C3  UNL     1       0.539   0.337   0.035  1.00  0.00           C  
HETATM    7  C4  UNL     1       1.923   0.272  -0.042  1.00  0.00           C  
HETATM    8  C5  UNL     1       2.682   1.401   0.102  1.00  0.00           C  
HETATM    9  C6  UNL     1       4.053   1.274   0.016  1.00  0.00           C  
HETATM   10  C7  UNL     1       4.667   0.052  -0.210  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.925  -1.073  -0.355  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.530  -0.951  -0.268  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.798  -2.098  -0.416  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.401  -2.012  -0.334  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.255  -0.816  -0.111  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.636  -0.750  -0.034  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.398  -1.880  -0.184  1.00  0.00           C  
HETATM   18  C15 UNL     1      -3.773  -1.805  -0.113  1.00  0.00           C  
HETATM   19  C16 UNL     1      -4.409  -0.610   0.108  1.00  0.00           C  
HETATM   20  C17 UNL     1      -3.613   0.521   0.257  1.00  0.00           C  
HETATM   21  C18 UNL     1      -2.231   0.494   0.194  1.00  0.00           C  
HETATM   22  H1  UNL     1       0.463   2.427   0.374  1.00  0.00           H  
HETATM   23  H2  UNL     1       2.301   2.384   0.278  1.00  0.00           H  
HETATM   24  H3  UNL     1       4.696   2.152   0.126  1.00  0.00           H  
HETATM   25  H4  UNL     1       5.759   0.036  -0.265  1.00  0.00           H  
HETATM   26  H5  UNL     1       4.380  -2.019  -0.528  1.00  0.00           H  
HETATM   27  H6  UNL     1       2.246  -3.060  -0.592  1.00  0.00           H  
HETATM   28  H7  UNL     1      -0.186  -2.899  -0.448  1.00  0.00           H  
HETATM   29  H8  UNL     1      -2.006  -2.860  -0.360  1.00  0.00           H  
HETATM   30  H9  UNL     1      -4.401  -2.695  -0.230  1.00  0.00           H  
HETATM   31  H10 UNL     1      -5.482  -0.541   0.165  1.00  0.00           H  
HETATM   32  H11 UNL     1      -4.077   1.485   0.423  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5    5   21
CONECT    5    6   22
CONECT    6    7    7   15
CONECT    7    8   12
CONECT    8    9    9   23
CONECT    9   10   24
CONECT   10   11   11   25
CONECT   11   12   26
CONECT   12   13   13
CONECT   13   14   27
CONECT   14   15   15   28
CONECT   15   16
CONECT   16   17   17   21
CONECT   17   18   29
CONECT   18   19   19   30
CONECT   19   20   31
CONECT   20   21   21   32
END

HMDB0247097
     RDKit          3D
6-Nitrochrysene
 32 35  0  0  0  0  0  0  0  0999 V2000
   -2.9999    3.1799    1.2234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9999    2.8985    0.5655 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.3353    4.0087    0.0279 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.4685    1.6246    0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0906    1.5205    0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5391    0.3369    0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9228    0.2722   -0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6819    1.4011    0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0528    1.2743    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6672    0.0523   -0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9253   -1.0730   -0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5301   -0.9509   -0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7981   -2.0982   -0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4008   -2.0123   -0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2553   -0.8156   -0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6357   -0.7499   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3983   -1.8801   -0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7731   -1.8052   -0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4088   -0.6095    0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6133    0.5208    0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2311    0.4939    0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4626    2.4271    0.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3009    2.3836    0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6957    2.1524    0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7591    0.0363   -0.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3801   -2.0190   -0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2459   -3.0596   -0.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1865   -2.8987   -0.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0063   -2.8598   -0.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4008   -2.6952   -0.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4817   -0.5414    0.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0774    1.4852    0.4230 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
 19 20  1  0
 20 21  2  0
 21  4  1  0
 15  6  1  0
 21 16  1  0
 12  7  1  0
  5 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 13 27  1  0
 14 28  1  0
 17 29  1  0
 18 30  1  0
 19 31  1  0
 20 32  1  0
M  CHG  2   2   1   3  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-nitro-Chrysene	ChEMBL

Chemical Formula

C₁₈H₁₁NO₂

Average Molecular Weight

273.291

Monoisotopic Molecular Weight

273.078978598

IUPAC Name

6-nitrochrysene

Traditional Name

6-nitrochrysene

CAS Registry Number

Not Available

SMILES

O=N(=O)C1=CC2=C(C=CC3=CC=CC=C23)C2=CC=CC=C12

InChI Identifier

InChI=1S/C18H11NO2/c20-19(21)18-11-17-13-6-2-1-5-12(13)9-10-15(17)14-7-3-4-8-16(14)18/h1-11H

InChI Key

UAWLTQJFZUYROA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as chrysenes. Chrysenes are compounds containing the polyaromatic chrysene moiety, which consists of a benzene ring fused to a phenanthrene ring system to form Benzo[a]phenanthrene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Chrysenes

Direct Parent

Chrysenes

Alternative Parents

Substituents

Chrysene
1-nitronaphthalene
2-nitronaphthalene
Naphthalene
Nitroaromatic compound
C-nitro compound
Organic nitro compound
Organic oxoazanium
Allyl-type 1,3-dipolar organic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Hydrocarbon derivative
Organic oxide
Organonitrogen compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

carbopolycyclic compound (CHEBI:82351 )

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	5.65	ALOGPS
logP	4.88	ChemAxon
logS	-7	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	82.73 m³·mol⁻¹	ChemAxon
Polarizability	28.93 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-2H]-	194.222	30932474
DeepCCS	[M+Na]+	169.787	30932474
AllCCS	[M+H]+	161.9	32859911
AllCCS	[M+H-H2O]+	158.1	32859911
AllCCS	[M+NH4]+	165.5	32859911
AllCCS	[M+Na]+	166.5	32859911
AllCCS	[M-H]-	162.2	32859911
AllCCS	[M+Na-2H]-	160.5	32859911
AllCCS	[M+HCOO]-	158.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-Nitrochrysene	O=N(=O)C1=CC2=C(C=CC3=CC=CC=C23)C2=CC=CC=C12	3960.3	Standard polar	33892256
6-Nitrochrysene	O=N(=O)C1=CC2=C(C=CC3=CC=CC=C23)C2=CC=CC=C12	2661.1	Standard non polar	33892256
6-Nitrochrysene	O=N(=O)C1=CC2=C(C=CC3=CC=CC=C23)C2=CC=CC=C12	2962.0	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 - 6-Nitrochrysene GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-0190000000-67d313b5c415168144b5	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Nitrochrysene 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 - 6-Nitrochrysene 10V, Positive-QTOF	splash10-00di-0090000000-f337d7f165a407ad7b56	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Nitrochrysene 20V, Positive-QTOF	splash10-004i-0090000000-9fe553e1f2398246a004	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Nitrochrysene 40V, Positive-QTOF	splash10-004i-0090000000-6e924cbd5aff374e79a2	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Nitrochrysene 10V, Negative-QTOF	splash10-00di-0090000000-8dbc2c1ad10922b5a8e6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Nitrochrysene 20V, Negative-QTOF	splash10-00di-0090000000-8fc7df405ff8914f7d1b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Nitrochrysene 40V, Negative-QTOF	splash10-00di-1090000000-879fcb3a939dc48e765b	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

22545

KEGG Compound ID

C19271

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24121

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 6-Nitrochrysene (HMDB0247097)

MOL for HMDB0247097 (6-Nitrochrysene)

3D MOL for HMDB0247097 (6-Nitrochrysene)

3D SDF for HMDB0247097 (6-Nitrochrysene)

3D-SDF for HMDB0247097 (6-Nitrochrysene)

PDB for HMDB0247097 (6-Nitrochrysene)

3D PDB for HMDB0247097 (6-Nitrochrysene)

SMILES for HMDB0247097 (6-Nitrochrysene)

INCHI for HMDB0247097 (6-Nitrochrysene)

Structure for HMDB0247097 (6-Nitrochrysene)

3D Structure for HMDB0247097 (6-Nitrochrysene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra