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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:21:05 UTC

Update Date

2021-09-26 22:53:37 UTC

HMDB ID

HMDB0245262

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Nitrophenyl octyl ether

Description

2-Nitrophenyl octyl ether, also known as O-NPOE, belongs to the class of organic compounds known as nitrophenyl ethers. These are aromatic compounds containing a nitrobenzene moiety that carries an ether group on the benzene ring. Based on a literature review a significant number of articles have been published on 2-Nitrophenyl octyl ether. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-nitrophenyl octyl ether is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Nitrophenyl octyl ether 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

HMDB0245262
     RDKit          3D
2-Nitrophenyl octyl ether
 39 39  0  0  0  0  0  0  0  0999 V2000
    5.3931    1.2921    0.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9886    0.7024    0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0546   -0.5504   -0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6872   -1.1828   -0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6899   -0.2672   -0.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3448   -0.9148   -0.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1832   -1.2692    0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5401   -1.9022    0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5319   -1.1738   -0.2253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1586   -0.0094    0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9035    0.8061    1.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6216    1.9735    1.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6005    2.3511    0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8517    1.5265   -0.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1515    0.3635   -0.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4475   -0.4426   -2.0039 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.5904   -0.3931   -2.4844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5348   -1.2762   -2.5911 O   0  0  0  0  0  1  0  0  0  0  0  0
    5.7797    1.4676   -0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0523    0.5837    1.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3808    2.2927    1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3680    1.4866    0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5942    0.4905    1.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3661   -0.3263   -1.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8068   -1.2415    0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7543   -2.1342   -0.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3589   -1.3959    0.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0754    0.0071   -1.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5848    0.6672   -0.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3998   -0.2902   -1.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4724   -1.8395   -1.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4942   -2.0928    0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1224   -0.4129    1.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3777   -2.8250   -0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8971   -2.2982    1.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1361    0.5080    1.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4282    2.6208    2.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1446    3.2724    0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6251    1.8261   -1.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  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
 16 18  1  0
 15 10  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
M  CHG  2  16   1  18  -1
M  END

  Mrv1652309112100212D          

 18 18  0  0  0  0            999 V2000
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  CHG  2  16   1  18  -1
M  END
> <DATABASE_ID>
HMDB0245262

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCOC1=CC=CC=C1[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H21NO3/c1-2-3-4-5-6-9-12-18-14-11-8-7-10-13(14)15(16)17/h7-8,10-11H,2-6,9,12H2,1H3

> <INCHI_KEY>
CXVOIIMJZFREMM-UHFFFAOYSA-N

> <FORMULA>
C14H21NO3

> <MOLECULAR_WEIGHT>
251.326

> <EXACT_MASS>
251.15214354

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
28.747592231302253

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-nitro-2-(octyloxy)benzene

> <ALOGPS_LOGP>
5.27

> <JCHEM_LOGP>
4.8577324143333325

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.995981261711205

> <JCHEM_POLAR_SURFACE_AREA>
52.370000000000005

> <JCHEM_REFRACTIVITY>
71.1193

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2-nitrophenoxy)octane

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245262
     RDKit          3D
2-Nitrophenyl octyl ether
 39 39  0  0  0  0  0  0  0  0999 V2000
    5.3931    1.2921    0.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9886    0.7024    0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0546   -0.5504   -0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6872   -1.1828   -0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6899   -0.2672   -0.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3448   -0.9148   -0.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1832   -1.2692    0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5401   -1.9022    0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5319   -1.1738   -0.2253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1586   -0.0094    0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9035    0.8061    1.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6216    1.9735    1.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6005    2.3511    0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8517    1.5265   -0.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1515    0.3635   -0.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4475   -0.4426   -2.0039 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.5904   -0.3931   -2.4844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5348   -1.2762   -2.5911 O   0  0  0  0  0  1  0  0  0  0  0  0
    5.7797    1.4676   -0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0523    0.5837    1.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3808    2.2927    1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3680    1.4866    0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5942    0.4905    1.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3661   -0.3263   -1.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8068   -1.2415    0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7543   -2.1342   -0.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3589   -1.3959    0.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0754    0.0071   -1.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5848    0.6672   -0.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3998   -0.2902   -1.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4724   -1.8395   -1.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4942   -2.0928    0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1224   -0.4129    1.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3777   -2.8250   -0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8971   -2.2982    1.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1361    0.5080    1.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4282    2.6208    2.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1446    3.2724    0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6251    1.8261   -1.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  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
 16 18  1  0
 15 10  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
M  CHG  2  16   1  18  -1
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      13.337  -9.240   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      13.337 -12.320   0.000  0.00  0.00           N+1
HETATM   17  O   UNK     0      12.003 -11.550   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      13.337 -13.860   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10   16                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

COMPND    HMDB0245262
HETATM    1  C1  UNL     1       5.393   1.292   0.833  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.989   0.702   0.767  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.055  -0.550  -0.038  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.687  -1.183  -0.125  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.690  -0.267  -0.779  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.345  -0.915  -0.884  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.183  -1.269   0.479  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.540  -1.902   0.356  1.00  0.00           C  
HETATM    9  O1  UNL     1      -2.532  -1.174  -0.225  1.00  0.00           O  
HETATM   10  C9  UNL     1      -3.159  -0.009   0.050  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.903   0.806   1.133  1.00  0.00           C  
HETATM   12  C11 UNL     1      -3.622   1.973   1.295  1.00  0.00           C  
HETATM   13  C12 UNL     1      -4.600   2.351   0.391  1.00  0.00           C  
HETATM   14  C13 UNL     1      -4.852   1.526  -0.696  1.00  0.00           C  
HETATM   15  C14 UNL     1      -4.152   0.364  -0.877  1.00  0.00           C  
HETATM   16  N1  UNL     1      -4.447  -0.443  -2.004  1.00  0.00           N1+
HETATM   17  O2  UNL     1      -5.590  -0.393  -2.484  1.00  0.00           O  
HETATM   18  O3  UNL     1      -3.535  -1.276  -2.591  1.00  0.00           O1-
HETATM   19  H1  UNL     1       5.780   1.468  -0.179  1.00  0.00           H  
HETATM   20  H2  UNL     1       6.052   0.584   1.362  1.00  0.00           H  
HETATM   21  H3  UNL     1       5.381   2.293   1.337  1.00  0.00           H  
HETATM   22  H4  UNL     1       3.368   1.487   0.252  1.00  0.00           H  
HETATM   23  H5  UNL     1       3.594   0.491   1.772  1.00  0.00           H  
HETATM   24  H6  UNL     1       4.366  -0.326  -1.084  1.00  0.00           H  
HETATM   25  H7  UNL     1       4.807  -1.241   0.361  1.00  0.00           H  
HETATM   26  H8  UNL     1       2.754  -2.134  -0.684  1.00  0.00           H  
HETATM   27  H9  UNL     1       2.359  -1.396   0.924  1.00  0.00           H  
HETATM   28  H10 UNL     1       2.075   0.007  -1.795  1.00  0.00           H  
HETATM   29  H11 UNL     1       1.585   0.667  -0.150  1.00  0.00           H  
HETATM   30  H12 UNL     1      -0.400  -0.290  -1.407  1.00  0.00           H  
HETATM   31  H13 UNL     1       0.472  -1.840  -1.509  1.00  0.00           H  
HETATM   32  H14 UNL     1       0.494  -2.093   0.864  1.00  0.00           H  
HETATM   33  H15 UNL     1      -0.122  -0.413   1.131  1.00  0.00           H  
HETATM   34  H16 UNL     1      -1.378  -2.825  -0.281  1.00  0.00           H  
HETATM   35  H17 UNL     1      -1.897  -2.298   1.346  1.00  0.00           H  
HETATM   36  H18 UNL     1      -2.136   0.508   1.856  1.00  0.00           H  
HETATM   37  H19 UNL     1      -3.428   2.621   2.144  1.00  0.00           H  
HETATM   38  H20 UNL     1      -5.145   3.272   0.548  1.00  0.00           H  
HETATM   39  H21 UNL     1      -5.625   1.826  -1.409  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3   22   23
CONECT    3    4   24   25
CONECT    4    5   26   27
CONECT    5    6   28   29
CONECT    6    7   30   31
CONECT    7    8   32   33
CONECT    8    9   34   35
CONECT    9   10
CONECT   10   11   11   15
CONECT   11   12   36
CONECT   12   13   13   37
CONECT   13   14   38
CONECT   14   15   15   39
CONECT   15   16
CONECT   16   17   17   18
END

HMDB0245262
     RDKit          3D
2-Nitrophenyl octyl ether
 39 39  0  0  0  0  0  0  0  0999 V2000
    5.3931    1.2921    0.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9886    0.7024    0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0546   -0.5504   -0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6872   -1.1828   -0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6899   -0.2672   -0.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3448   -0.9148   -0.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1832   -1.2692    0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5401   -1.9022    0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5319   -1.1738   -0.2253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1586   -0.0094    0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9035    0.8061    1.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6216    1.9735    1.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6005    2.3511    0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8517    1.5265   -0.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1515    0.3635   -0.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4475   -0.4426   -2.0039 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.5904   -0.3931   -2.4844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5348   -1.2762   -2.5911 O   0  0  0  0  0  1  0  0  0  0  0  0
    5.7797    1.4676   -0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0523    0.5837    1.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3808    2.2927    1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3680    1.4866    0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5942    0.4905    1.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3661   -0.3263   -1.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8068   -1.2415    0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7543   -2.1342   -0.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3589   -1.3959    0.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0754    0.0071   -1.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5848    0.6672   -0.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3998   -0.2902   -1.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4724   -1.8395   -1.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4942   -2.0928    0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1224   -0.4129    1.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3777   -2.8250   -0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8971   -2.2982    1.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1361    0.5080    1.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4282    2.6208    2.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1446    3.2724    0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6251    1.8261   -1.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  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
 16 18  1  0
 15 10  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
M  CHG  2  16   1  18  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Nitrophenyloctyl ether	HMDB
O-NPOE	HMDB

Chemical Formula

C₁₄H₂₁NO₃

Average Molecular Weight

251.326

Monoisotopic Molecular Weight

251.15214354

IUPAC Name

1-nitro-2-(octyloxy)benzene

Traditional Name

1-(2-nitrophenoxy)octane

CAS Registry Number

Not Available

SMILES

CCCCCCCCOC1=CC=CC=C1[N+]([O-])=O

InChI Identifier

InChI=1S/C14H21NO3/c1-2-3-4-5-6-9-12-18-14-11-8-7-10-13(14)15(16)17/h7-8,10-11H,2-6,9,12H2,1H3

InChI Key

CXVOIIMJZFREMM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as nitrophenyl ethers. These are aromatic compounds containing a nitrobenzene moiety that carries an ether group on the benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Nitrobenzenes

Direct Parent

Nitrophenyl ethers

Alternative Parents

Substituents

Nitrophenyl ether
Phenoxy compound
Nitroaromatic compound
Phenol ether
Alkyl aryl ether
C-nitro compound
Organic nitro compound
Ether
Organic oxoazanium
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.27	ALOGPS
logP	4.86	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.37 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	71.12 m³·mol⁻¹	ChemAxon
Polarizability	28.75 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]+	163.146	30932474
DeepCCS	[M-H]-	159.694	30932474
DeepCCS	[M-2H]-	195.463	30932474
DeepCCS	[M+Na]+	171.755	30932474
AllCCS	[M+H]+	160.2	32859911
AllCCS	[M+H-H2O]+	156.7	32859911
AllCCS	[M+NH4]+	163.4	32859911
AllCCS	[M+Na]+	164.3	32859911
AllCCS	[M-H]-	163.4	32859911
AllCCS	[M+Na-2H]-	164.0	32859911
AllCCS	[M+HCOO]-	164.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Nitrophenyl octyl ether	CCCCCCCCOC1=CC=CC=C1[N+]([O-])=O	2648.8	Standard polar	33892256
2-Nitrophenyl octyl ether	CCCCCCCCOC1=CC=CC=C1[N+]([O-])=O	1877.1	Standard non polar	33892256
2-Nitrophenyl octyl ether	CCCCCCCCOC1=CC=CC=C1[N+]([O-])=O	1981.2	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 - 2-Nitrophenyl octyl ether GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dv-9720000000-49cf5701fb9b252e2522	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Nitrophenyl octyl ether GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

148623

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

1-(2-Nitrophenoxy)octane

METLIN ID

Not Available

PubChem Compound

169952

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 2-Nitrophenyl octyl ether (HMDB0245262)

MOL for HMDB0245262 (2-Nitrophenyl octyl ether)

3D MOL for HMDB0245262 (2-Nitrophenyl octyl ether)

3D SDF for HMDB0245262 (2-Nitrophenyl octyl ether)

3D-SDF for HMDB0245262 (2-Nitrophenyl octyl ether)

PDB for HMDB0245262 (2-Nitrophenyl octyl ether)

3D PDB for HMDB0245262 (2-Nitrophenyl octyl ether)

SMILES for HMDB0245262 (2-Nitrophenyl octyl ether)

INCHI for HMDB0245262 (2-Nitrophenyl octyl ether)

Structure for HMDB0245262 (2-Nitrophenyl octyl ether)

3D Structure for HMDB0245262 (2-Nitrophenyl octyl ether)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra