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Showing metabocard for Fenitrooxone (HMDB0252202)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 10:03:06 UTC
Update Date2021-09-26 23:04:37 UTC
HMDB IDHMDB0252202
Secondary Accession NumbersNone
Metabolite Identification
Common NameFenitrooxone
DescriptionFenitrooxone 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. Based on a literature review a significant number of articles have been published on Fenitrooxone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Fenitrooxone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Fenitrooxone is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0252202 (Fenitrooxone)


  Mrv1572004251604382D          

 17 17  0  0  0  0            999 V2000
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.9355    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
    1.4289    0.8250    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    0.4125   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  1  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  2  0  0  0  0
  8  6  1  0  0  0  0
  9  5  2  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  2  0  0  0  0
 14  2  1  0  0  0  0
 15  3  1  0  0  0  0
 16  8  1  0  0  0  0
 17 13  2  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  1  0  0  0  0
M  END
Download

3D MOL for HMDB0252202 (Fenitrooxone)

HMDB0252202
     RDKit          3D
Fenitrooxone
 29 29  0  0  0  0  0  0  0  0999 V2000
    3.1126    2.3017    0.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6062    1.2251    1.4288 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4676   -0.1214    0.4404 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.5538    0.3035   -1.0226 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7654   -1.2113    0.6739 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8548   -2.0023   -0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0279   -0.9764    0.6493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2274   -0.4866    0.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3073    0.7829   -0.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5507    1.3249   -0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7074    0.5698   -0.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9423    1.1568   -0.7199 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.8708    0.4352   -1.1313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1331    2.5065   -0.6271 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.6351   -0.7004    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8853   -1.4785    0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3908   -1.1913    0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2431    2.9479    0.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8736    2.8732    1.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5597    1.9561   -0.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7988   -1.8268   -1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9850   -1.8228   -1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7823   -3.0965   -0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5854    1.3810   -0.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6275    2.3198   -0.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2396   -1.7655   -0.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7283   -2.4135    0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6448   -0.8177    0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3256   -2.1733    0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  3  7  1  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
 12 14  1  0
 11 15  1  0
 15 16  1  0
 15 17  2  0
 17  8  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  6 21  1  0
  6 22  1  0
  6 23  1  0
  9 24  1  0
 10 25  1  0
 16 26  1  0
 16 27  1  0
 16 28  1  0
 17 29  1  0
M  CHG  2  12   1  14  -1
M  END
Download

3D SDF for HMDB0252202 (Fenitrooxone)


  Mrv1572004251604382D          

 17 17  0  0  0  0            999 V2000
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.9355    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
    1.4289    0.8250    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    0.4125   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  1  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  2  0  0  0  0
  8  6  1  0  0  0  0
  9  5  2  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  2  0  0  0  0
 14  2  1  0  0  0  0
 15  3  1  0  0  0  0
 16  8  1  0  0  0  0
 17 13  2  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252202

> <DATABASE_NAME>
hmdb

> <SMILES>
COP(=O)(OC)OC1=CC=C(C(C)=C1)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H12NO6P/c1-7-6-8(4-5-9(7)10(11)12)16-17(13,14-2)15-3/h4-6H,1-3H3

> <INCHI_KEY>
MJNAIAPNXYJWCT-UHFFFAOYSA-N

> <FORMULA>
C9H12NO6P

> <MOLECULAR_WEIGHT>
261.17

> <EXACT_MASS>
261.040224108

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
22.712350254113492

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyl 3-methyl-4-nitrophenyl phosphate

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
2.225142372666667

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.155979167821469

> <JCHEM_POLAR_SURFACE_AREA>
90.58000000000001

> <JCHEM_REFRACTIVITY>
60.24230000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-dimethyl para-oxon

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0252202 (Fenitrooxone)

HMDB0252202
     RDKit          3D
Fenitrooxone
 29 29  0  0  0  0  0  0  0  0999 V2000
    3.1126    2.3017    0.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6062    1.2251    1.4288 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4676   -0.1214    0.4404 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.5538    0.3035   -1.0226 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7654   -1.2113    0.6739 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8548   -2.0023   -0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0279   -0.9764    0.6493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2274   -0.4866    0.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3073    0.7829   -0.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5507    1.3249   -0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7074    0.5698   -0.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9423    1.1568   -0.7199 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.8708    0.4352   -1.1313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1331    2.5065   -0.6271 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.6351   -0.7004    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8853   -1.4785    0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3908   -1.1913    0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2431    2.9479    0.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8736    2.8732    1.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5597    1.9561   -0.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7988   -1.8268   -1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9850   -1.8228   -1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7823   -3.0965   -0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5854    1.3810   -0.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6275    2.3198   -0.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2396   -1.7655   -0.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7283   -2.4135    0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6448   -0.8177    0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3256   -2.1733    0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  3  7  1  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
 12 14  1  0
 11 15  1  0
 15 16  1  0
 15 17  2  0
 17  8  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  6 21  1  0
  6 22  1  0
  6 23  1  0
  9 24  1  0
 10 25  1  0
 16 26  1  0
 16 27  1  0
 16 28  1  0
 17 29  1  0
M  CHG  2  12   1  14  -1
M  END
Download

PDB for HMDB0252202 (Fenitrooxone)

HEADER    PROTEIN                                 25-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-16         0                                  
HETATM    1  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.310  -1.746   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.000   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  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0      -0.000   4.620   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.770  -4.414   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -0.770  -1.746   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   17  P   UNK     0      -0.000  -3.080   0.000  0.00  0.00           P+0
CONECT    1    7                                                            
CONECT    2   14                                                            
CONECT    3   15                                                            
CONECT    4    5    8                                                       
CONECT    5    4    9                                                       
CONECT    6    7    8                                                       
CONECT    7    1    6    9                                                  
CONECT    8    4    6   16                                                  
CONECT    9    5    7   10                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   17                                                            
CONECT   14    2   17                                                       
CONECT   15    3   17                                                       
CONECT   16    8   17                                                       
CONECT   17   13   14   15   16                                             
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END
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3D PDB for HMDB0252202 (Fenitrooxone)

COMPND    HMDB0252202
HETATM    1  C1  UNL     1       3.113   2.302   0.724  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.606   1.225   1.429  1.00  0.00           O  
HETATM    3  P1  UNL     1       2.468  -0.121   0.440  1.00  0.00           P  
HETATM    4  O2  UNL     1       2.554   0.303  -1.023  1.00  0.00           O  
HETATM    5  O3  UNL     1       3.765  -1.211   0.674  1.00  0.00           O  
HETATM    6  C2  UNL     1       3.855  -2.002  -0.472  1.00  0.00           C  
HETATM    7  O4  UNL     1       1.028  -0.976   0.649  1.00  0.00           O  
HETATM    8  C3  UNL     1      -0.227  -0.487   0.324  1.00  0.00           C  
HETATM    9  C4  UNL     1      -0.307   0.783  -0.206  1.00  0.00           C  
HETATM   10  C5  UNL     1      -1.551   1.325  -0.552  1.00  0.00           C  
HETATM   11  C6  UNL     1      -2.707   0.570  -0.356  1.00  0.00           C  
HETATM   12  N1  UNL     1      -3.942   1.157  -0.720  1.00  0.00           N1+
HETATM   13  O5  UNL     1      -4.871   0.435  -1.131  1.00  0.00           O  
HETATM   14  O6  UNL     1      -4.133   2.507  -0.627  1.00  0.00           O1-
HETATM   15  C7  UNL     1      -2.635  -0.700   0.173  1.00  0.00           C  
HETATM   16  C8  UNL     1      -3.885  -1.479   0.370  1.00  0.00           C  
HETATM   17  C9  UNL     1      -1.391  -1.191   0.498  1.00  0.00           C  
HETATM   18  H1  UNL     1       2.243   2.948   0.449  1.00  0.00           H  
HETATM   19  H2  UNL     1       3.874   2.873   1.299  1.00  0.00           H  
HETATM   20  H3  UNL     1       3.560   1.956  -0.215  1.00  0.00           H  
HETATM   21  H4  UNL     1       4.799  -1.827  -1.025  1.00  0.00           H  
HETATM   22  H5  UNL     1       2.985  -1.823  -1.160  1.00  0.00           H  
HETATM   23  H6  UNL     1       3.782  -3.097  -0.204  1.00  0.00           H  
HETATM   24  H7  UNL     1       0.585   1.381  -0.364  1.00  0.00           H  
HETATM   25  H8  UNL     1      -1.628   2.320  -0.969  1.00  0.00           H  
HETATM   26  H9  UNL     1      -4.240  -1.766  -0.656  1.00  0.00           H  
HETATM   27  H10 UNL     1      -3.728  -2.413   0.912  1.00  0.00           H  
HETATM   28  H11 UNL     1      -4.645  -0.818   0.828  1.00  0.00           H  
HETATM   29  H12 UNL     1      -1.326  -2.173   0.909  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3
CONECT    3    4    4    5    7
CONECT    5    6
CONECT    6   21   22   23
CONECT    7    8
CONECT    8    9    9   17
CONECT    9   10   24
CONECT   10   11   11   25
CONECT   11   12   15
CONECT   12   13   13   14
CONECT   15   16   17   17
CONECT   16   26   27   28
CONECT   17   29
END
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SMILES for HMDB0252202 (Fenitrooxone)

COP(=O)(OC)OC1=CC=C(C(C)=C1)N(=O)=O
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INCHI for HMDB0252202 (Fenitrooxone)

InChI=1S/C9H12NO6P/c1-7-6-8(4-5-9(7)10(11)12)16-17(13,14-2)15-3/h4-6H,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
O,O-Dimethyl O-(3-methyl-4-nitrophenyl)phosphateMeSH
FenitrooxonMeSH
FenitroxonMeSH
FenitrooxoneMeSH
Dimethyl 3-methyl-4-nitrophenyl phosphoric acidGenerator
Chemical FormulaC9H12NO6P
Average Molecular Weight261.17
Monoisotopic Molecular Weight261.040224108
IUPAC Namedimethyl 3-methyl-4-nitrophenyl phosphate
Traditional Name3-methyl-dimethyl para-oxon
CAS Registry NumberNot Available
SMILES
COP(=O)(OC)OC1=CC=C(C(C)=C1)N(=O)=O
InChI Identifier
InChI=1S/C9H12NO6P/c1-7-6-8(4-5-9(7)10(11)12)16-17(13,14-2)15-3/h4-6H,1-3H3
InChI KeyMJNAIAPNXYJWCT-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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNitrobenzenes
Direct ParentNitrobenzenes
Alternative Parents
Substituents
  • Nitrobenzene
  • Nitrotoluene
  • Phenoxy compound
  • Nitroaromatic compound
  • Dialkyl phosphate
  • Toluene
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Alkyl phosphate
  • C-nitro compound
  • Organic nitro compound
  • 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 FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1.77ALOGPS
logP2.23ChemAxon
logS-2.3ALOGPS
pKa (Strongest Basic)-9.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area90.58 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity60.24 m³·mol⁻¹ChemAxon
Polarizability22.71 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+152.55230932474
DeepCCS[M-H]-150.19430932474
DeepCCS[M-2H]-183.16730932474
DeepCCS[M+Na]+158.64630932474
AllCCS[M+H]+155.532859911
AllCCS[M+H-H2O]+151.932859911
AllCCS[M+NH4]+158.932859911
AllCCS[M+Na]+159.932859911
AllCCS[M-H]-152.732859911
AllCCS[M+Na-2H]-152.932859911
AllCCS[M+HCOO]-153.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
FenitrooxoneCOP(=O)(OC)OC1=CC=C(C(C)=C1)N(=O)=O2761.5Standard polar33892256
FenitrooxoneCOP(=O)(OC)OC1=CC=C(C(C)=C1)N(=O)=O1879.4Standard non polar33892256
FenitrooxoneCOP(=O)(OC)OC1=CC=C(C(C)=C1)N(=O)=O1851.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Fenitrooxone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0wb9-1940000000-c21aa1daaba52ec0193b2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fenitrooxone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fenitrooxone 10V, Positive-QTOFsplash10-03di-0290000000-f492e24d2c98556eb2f72016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fenitrooxone 20V, Positive-QTOFsplash10-000i-0090000000-1facd4f3ba02769316102016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fenitrooxone 40V, Positive-QTOFsplash10-0036-5920000000-3ce3ca37c49d189f85b62016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fenitrooxone 10V, Negative-QTOFsplash10-03di-0190000000-c029b63f830ffc91ae592016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fenitrooxone 20V, Negative-QTOFsplash10-03di-2290000000-44eb5c7cf2bc8f520ebb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fenitrooxone 40V, Negative-QTOFsplash10-000x-9100000000-8caf0669aa6d08c004672016-08-03Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID15867
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16738
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]