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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:27:36 UTC

Update Date

2021-09-26 23:09:25 UTC

HMDB ID

HMDB0254957

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Musk xylene

Description

Musk Xylene, also known as xylene musk, belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group. Musk Xylene is a musky tasting compound. Based on a literature review a significant number of articles have been published on Musk Xylene. This compound has been identified in human blood as reported by (PMID: 31557052 ). Musk xylene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Musk xylene 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

HMDB0254957
     RDKit          3D
Musk xylene
 36 36  0  0  0  0  0  0  0  0999 V2000
    2.5265    2.3191    0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7143    1.1239    0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2994   -0.0638   -0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7239   -0.2004   -0.2395 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.2881    0.3036   -1.2442 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3819   -0.8643    0.7429 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.5553   -1.1743   -0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1891   -2.4880   -0.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1509   -1.0985   -0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5220   -2.2923   -0.5296 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.5280   -3.1592    0.3971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1500   -2.6634   -1.6631 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.4932    0.0811    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9361    0.1288    0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5762   -0.1391   -1.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4948   -1.0374    0.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6325    1.3278    0.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2986    1.1725    0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1841    2.4431    0.6626 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.5063    2.7040    1.8309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2654    3.5040   -0.2366 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.9694    2.2811    1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3981    2.3164   -0.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9968    3.2825    0.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0258   -3.1816    0.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2576   -2.3174   -0.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7470   -2.8995   -1.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1323   -1.0775   -1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2580    0.7255   -1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7751   -0.1228   -1.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8492   -1.8303    0.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4232   -0.6066    1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8270   -1.2622    1.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7097    1.4100    1.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4980    2.2550    0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7614    1.1003    0.3995 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
  4  6  1  0
  3  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 13 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18  2  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  8 25  1  0
  8 26  1  0
  8 27  1  0
 15 28  1  0
 15 29  1  0
 15 30  1  0
 16 31  1  0
 16 32  1  0
 16 33  1  0
 17 34  1  0
 17 35  1  0
 17 36  1  0
M  CHG  6   4   1   6  -1  10   1  12  -1  19   1  21  -1
M  END

  Mrv0541 09171416102D          

 21 21  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5394   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  2  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  3  1  0  0  0  0
 12  4  1  0  0  0  0
 12  5  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 13  2  0  0  0  0
 17 13  2  0  0  0  0
 18 14  2  0  0  0  0
 19 14  2  0  0  0  0
 20 15  2  0  0  0  0
 21 15  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254957

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(C(=C(C(C)=C1N(=O)=O)N(=O)=O)C(C)(C)C)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H15N3O6/c1-6-9(13(16)17)7(2)11(15(20)21)8(12(3,4)5)10(6)14(18)19/h1-5H3

> <INCHI_KEY>
XMWRWTSZNLOZFN-UHFFFAOYSA-N

> <FORMULA>
C12H15N3O6

> <MOLECULAR_WEIGHT>
297.264

> <EXACT_MASS>
297.096085227

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
27.182572395076974

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-tert-butyl-3,5-dimethyl-2,4,6-trinitrobenzene

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
4.365097433333332

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
137.45999999999998

> <JCHEM_REFRACTIVITY>
76.78039999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
musk xylene

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254957
     RDKit          3D
Musk xylene
 36 36  0  0  0  0  0  0  0  0999 V2000
    2.5265    2.3191    0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7143    1.1239    0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2994   -0.0638   -0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7239   -0.2004   -0.2395 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.2881    0.3036   -1.2442 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3819   -0.8643    0.7429 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.5553   -1.1743   -0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1891   -2.4880   -0.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1509   -1.0985   -0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5220   -2.2923   -0.5296 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.5280   -3.1592    0.3971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1500   -2.6634   -1.6631 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.4932    0.0811    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9361    0.1288    0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5762   -0.1391   -1.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4948   -1.0374    0.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6325    1.3278    0.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2986    1.1725    0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1841    2.4431    0.6626 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.5063    2.7040    1.8309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2654    3.5040   -0.2366 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.9694    2.2811    1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3981    2.3164   -0.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9968    3.2825    0.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0258   -3.1816    0.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2576   -2.3174   -0.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7470   -2.8995   -1.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1323   -1.0775   -1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2580    0.7255   -1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7751   -0.1228   -1.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8492   -1.8303    0.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4232   -0.6066    1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8270   -1.2622    1.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7097    1.4100    1.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4980    2.2550    0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7614    1.1003    0.3995 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
  4  6  1  0
  3  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 13 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18  2  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  8 25  1  0
  8 26  1  0
  8 27  1  0
 15 28  1  0
 15 29  1  0
 15 30  1  0
 16 31  1  0
 16 32  1  0
 16 33  1  0
 17 34  1  0
 17 35  1  0
 17 36  1  0
M  CHG  6   4   1   6  -1  10   1  12  -1  19   1  21  -1
M  END

HEADER    PROTEIN                                 17-SEP-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-SEP-14         0                                  
HETATM    1  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.874  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.206  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    7                                                            
CONECT    3   12                                                            
CONECT    4   12                                                            
CONECT    5   12                                                            
CONECT    6    1    9   10                                                  
CONECT    7    2    9   11                                                  
CONECT    8   10   11   12                                                  
CONECT    9    6    7   13                                                  
CONECT   10    6    8   14                                                  
CONECT   11    7    8   15                                                  
CONECT   12    3    4    5    8                                             
CONECT   13    9   16   17                                                  
CONECT   14   10   18   19                                                  
CONECT   15   11   20   21                                                  
CONECT   16   13                                                            
CONECT   17   13                                                            
CONECT   18   14                                                            
CONECT   19   14                                                            
CONECT   20   15                                                            
CONECT   21   15                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

COMPND    HMDB0254957
HETATM    1  C1  UNL     1       2.527   2.319   0.479  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.714   1.124   0.217  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.299  -0.064  -0.127  1.00  0.00           C  
HETATM    4  N1  UNL     1       3.724  -0.200  -0.239  1.00  0.00           N1+
HETATM    5  O1  UNL     1       4.288   0.304  -1.244  1.00  0.00           O  
HETATM    6  O2  UNL     1       4.382  -0.864   0.743  1.00  0.00           O1-
HETATM    7  C4  UNL     1       1.555  -1.174  -0.374  1.00  0.00           C  
HETATM    8  C5  UNL     1       2.189  -2.488  -0.752  1.00  0.00           C  
HETATM    9  C6  UNL     1       0.151  -1.098  -0.274  1.00  0.00           C  
HETATM   10  N2  UNL     1      -0.522  -2.292  -0.530  1.00  0.00           N1+
HETATM   11  O3  UNL     1      -0.528  -3.159   0.397  1.00  0.00           O  
HETATM   12  O4  UNL     1      -1.150  -2.663  -1.663  1.00  0.00           O1-
HETATM   13  C7  UNL     1      -0.493   0.081   0.070  1.00  0.00           C  
HETATM   14  C8  UNL     1      -1.936   0.129   0.124  1.00  0.00           C  
HETATM   15  C9  UNL     1      -2.576  -0.139  -1.253  1.00  0.00           C  
HETATM   16  C10 UNL     1      -2.495  -1.037   0.992  1.00  0.00           C  
HETATM   17  C11 UNL     1      -2.633   1.328   0.642  1.00  0.00           C  
HETATM   18  C12 UNL     1       0.299   1.173   0.310  1.00  0.00           C  
HETATM   19  N3  UNL     1      -0.184   2.443   0.663  1.00  0.00           N1+
HETATM   20  O5  UNL     1      -0.506   2.704   1.831  1.00  0.00           O  
HETATM   21  O6  UNL     1      -0.265   3.504  -0.237  1.00  0.00           O1-
HETATM   22  H1  UNL     1       2.969   2.281   1.497  1.00  0.00           H  
HETATM   23  H2  UNL     1       3.398   2.316  -0.241  1.00  0.00           H  
HETATM   24  H3  UNL     1       1.997   3.282   0.274  1.00  0.00           H  
HETATM   25  H4  UNL     1       2.026  -3.182   0.115  1.00  0.00           H  
HETATM   26  H5  UNL     1       3.258  -2.317  -0.874  1.00  0.00           H  
HETATM   27  H6  UNL     1       1.747  -2.900  -1.656  1.00  0.00           H  
HETATM   28  H7  UNL     1      -3.132  -1.077  -1.264  1.00  0.00           H  
HETATM   29  H8  UNL     1      -3.258   0.725  -1.513  1.00  0.00           H  
HETATM   30  H9  UNL     1      -1.775  -0.123  -1.982  1.00  0.00           H  
HETATM   31  H10 UNL     1      -2.849  -1.830   0.355  1.00  0.00           H  
HETATM   32  H11 UNL     1      -3.423  -0.607   1.467  1.00  0.00           H  
HETATM   33  H12 UNL     1      -1.827  -1.262   1.812  1.00  0.00           H  
HETATM   34  H13 UNL     1      -2.710   1.410   1.748  1.00  0.00           H  
HETATM   35  H14 UNL     1      -2.498   2.255   0.090  1.00  0.00           H  
HETATM   36  H15 UNL     1      -3.761   1.100   0.399  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3    3   18
CONECT    3    4    7
CONECT    4    5    5    6
CONECT    7    8    9    9
CONECT    8   25   26   27
CONECT    9   10   13
CONECT   10   11   11   12
CONECT   13   14   18   18
CONECT   14   15   16   17
CONECT   15   28   29   30
CONECT   16   31   32   33
CONECT   17   34   35   36
CONECT   18   19
CONECT   19   20   20   21
END

HMDB0254957
     RDKit          3D
Musk xylene
 36 36  0  0  0  0  0  0  0  0999 V2000
    2.5265    2.3191    0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7143    1.1239    0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2994   -0.0638   -0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7239   -0.2004   -0.2395 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.2881    0.3036   -1.2442 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3819   -0.8643    0.7429 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.5553   -1.1743   -0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1891   -2.4880   -0.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1509   -1.0985   -0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5220   -2.2923   -0.5296 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.5280   -3.1592    0.3971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1500   -2.6634   -1.6631 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.4932    0.0811    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9361    0.1288    0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5762   -0.1391   -1.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4948   -1.0374    0.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6325    1.3278    0.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2986    1.1725    0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1841    2.4431    0.6626 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.5063    2.7040    1.8309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2654    3.5040   -0.2366 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.9694    2.2811    1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3981    2.3164   -0.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9968    3.2825    0.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0258   -3.1816    0.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2576   -2.3174   -0.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7470   -2.8995   -1.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1323   -1.0775   -1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2580    0.7255   -1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7751   -0.1228   -1.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8492   -1.8303    0.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4232   -0.6066    1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8270   -1.2622    1.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7097    1.4100    1.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4980    2.2550    0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7614    1.1003    0.3995 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
  4  6  1  0
  3  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 13 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18  2  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  8 25  1  0
  8 26  1  0
  8 27  1  0
 15 28  1  0
 15 29  1  0
 15 30  1  0
 16 31  1  0
 16 32  1  0
 16 33  1  0
 17 34  1  0
 17 35  1  0
 17 36  1  0
M  CHG  6   4   1   6  -1  10   1  12  -1  19   1  21  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(1,1-Dimethylethyl)-3,5-dimethyl-2,4,6-trinitrobenzene	ChEBI
2,4,6-Trinitro-1,3-dimethyl-5-tert-butylbenzene	ChEBI
2,4,6-Trinitro-3,5-dimethyl-1-tert-butylbenzene	ChEBI
2,4,6-Trinitro-5-tert-butyl-m-xylene	ChEBI
5-Tert-butyl-2,4,6-trinitroxylene	ChEBI
Xylene musk	ChEBI
2,4,6-trinitro-3,5-Dimethyl-tert-butylbenzene	MeSH
Musk xylol	MeSH

Chemical Formula

C₁₂H₁₅N₃O₆

Average Molecular Weight

297.264

Monoisotopic Molecular Weight

297.096085227

IUPAC Name

1-tert-butyl-3,5-dimethyl-2,4,6-trinitrobenzene

Traditional Name

musk xylene

CAS Registry Number

Not Available

SMILES

CC1=C(C(=C(C(C)=C1N(=O)=O)N(=O)=O)C(C)(C)C)N(=O)=O

InChI Identifier

InChI=1S/C12H15N3O6/c1-6-9(13(16)17)7(2)11(15(20)21)8(12(3,4)5)10(6)14(18)19/h1-5H3

InChI Key

XMWRWTSZNLOZFN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Nitrobenzenes

Direct Parent

Nitrobenzenes

Alternative Parents

Substituents

Nitrobenzene
Phenylpropane
Nitrotoluene
Nitroaromatic compound
Xylene
M-xylene
C-nitro compound
Organic nitro compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organic oxoazanium
Hydrocarbon derivative
Organic oxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

C-nitro compound (CHEBI:77320 )

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	3.02	ALOGPS
logP	4.37	ChemAxon
logS	-4.9	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	137.46 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	76.78 m³·mol⁻¹	ChemAxon
Polarizability	27.18 Å³	ChemAxon
Number of Rings	1	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]+	168.758	30932474
DeepCCS	[M-H]-	166.4	30932474
DeepCCS	[M-2H]-	199.957	30932474
DeepCCS	[M+Na]+	175.185	30932474
AllCCS	[M+H]+	156.7	32859911
AllCCS	[M+H-H2O]+	153.6	32859911
AllCCS	[M+NH4]+	159.7	32859911
AllCCS	[M+Na]+	160.5	32859911
AllCCS	[M-H]-	158.4	32859911
AllCCS	[M+Na-2H]-	157.4	32859911
AllCCS	[M+HCOO]-	156.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Musk xylene	CC1=C(C(=C(C(C)=C1N(=O)=O)N(=O)=O)C(C)(C)C)N(=O)=O	2495.8	Standard polar	33892256
Musk xylene	CC1=C(C(=C(C(C)=C1N(=O)=O)N(=O)=O)C(C)(C)C)N(=O)=O	1888.1	Standard non polar	33892256
Musk xylene	CC1=C(C(=C(C(C)=C1N(=O)=O)N(=O)=O)C(C)(C)C)N(=O)=O	1845.0	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 - Musk xylene GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-0090000000-f620ffded56b493387ca	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Musk xylene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-001l-9550000000-47416c497c6a8966cd1f	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Musk xylene 10V, Positive-QTOF	splash10-0002-0090000000-30c4457a9d23fe3274f0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Musk xylene 20V, Positive-QTOF	splash10-00dl-0090000000-f16865b59b7ce72c87fb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Musk xylene 40V, Positive-QTOF	splash10-006x-1090000000-535c45af8686eca3511d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Musk xylene 10V, Negative-QTOF	splash10-0002-0090000000-ad592541c3e9fd20bd0f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Musk xylene 20V, Negative-QTOF	splash10-0002-0090000000-ba47e6fffee2c1baa38e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Musk xylene 40V, Negative-QTOF	splash10-006y-0090000000-754958f36e68973c4653	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

FDB029787

KNApSAcK ID

Not Available

Chemspider ID

56123

KEGG Compound ID

C19462

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Musk_xylene

METLIN ID

Not Available

PubChem Compound

62329

PDB ID

Not Available

ChEBI ID

77320

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1008751

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 Musk xylene (HMDB0254957)

MOL for HMDB0254957 (Musk xylene)

3D MOL for HMDB0254957 (Musk xylene)

3D SDF for HMDB0254957 (Musk xylene)

3D-SDF for HMDB0254957 (Musk xylene)

PDB for HMDB0254957 (Musk xylene)

3D PDB for HMDB0254957 (Musk xylene)

SMILES for HMDB0254957 (Musk xylene)

INCHI for HMDB0254957 (Musk xylene)

Structure for HMDB0254957 (Musk xylene)

3D Structure for HMDB0254957 (Musk xylene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra