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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:13:28 UTC

Update Date

2021-09-26 23:04:51 UTC

HMDB ID

HMDB0252342

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Flunoxaprofen isocyanate

Description

Flunoxaprofen isocyanate belongs to the class of organic compounds known as phenyl-1,3-oxazoles. These are aromatic heterocyclic compounds containing a 1,3-oxazole substituted at one or more positions by a phenyl group. Based on a literature review a small amount of articles have been published on Flunoxaprofen isocyanate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Flunoxaprofen isocyanate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Flunoxaprofen isocyanate 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

HMDB0252342
     RDKit          3D
Flunoxaprofen isocyanate
 32 34  0  0  0  0  0  0  0  0999 V2000
   -4.3058    1.5119   -0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1158    0.1680    0.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8296   -0.8697   -0.2461 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7866   -0.4873   -1.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4986   -0.5882   -2.0354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7052   -0.2300    0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4377   -1.5221    0.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1532   -1.9754    1.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1013   -1.1211    0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102   -1.2398    0.8718 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8027   -0.1186    0.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2626    0.0648    0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1129   -0.9729    0.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4907   -0.8444    0.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0105    0.3799    0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3625    0.4852    0.3545 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1922    1.4562    0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8194    1.2665    0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8594    0.8008    0.2593 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3427    0.1785    0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6467    0.6101    0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3993    1.7557   -0.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7650    2.2828    0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1056    1.4961   -1.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5380    0.2384    1.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2458   -2.2212    1.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9322   -3.0075    1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6639   -1.9269    1.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1528   -1.6753    1.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6400    2.3957   -0.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1660    2.0797   -0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8366    1.6301    0.0100 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
  4  5  2  0
  2  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 11 19  2  0
 19 20  1  0
 20 21  2  0
 21  6  1  0
 20  9  1  0
 18 12  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  7 26  1  0
  8 27  1  0
 13 28  1  0
 14 29  1  0
 17 30  1  0
 18 31  1  0
 21 32  1  0
M  END

  Mrv1652309112112132D          

 21 23  0  0  0  0            999 V2000
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    1.5229    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -0.9521    0.0000 O   0  0  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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
 10 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
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252342

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(N=C=O)C1=CC2=C(OC(=N2)C2=CC=C(F)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H11FN2O2/c1-10(18-9-20)12-4-7-15-14(8-12)19-16(21-15)11-2-5-13(17)6-3-11/h2-8,10H,1H3

> <INCHI_KEY>
UFVXLFRBVOVOFV-UHFFFAOYSA-N

> <FORMULA>
C16H11FN2O2

> <MOLECULAR_WEIGHT>
282.274

> <EXACT_MASS>
282.080455765

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
28.76612415317723

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-fluorophenyl)-5-(1-isocyanatoethyl)-1,3-benzoxazole

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
3.6125203879999996

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.09587974438156321

> <JCHEM_POLAR_SURFACE_AREA>
55.46

> <JCHEM_REFRACTIVITY>
84.3527

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-fluorophenyl)-5-(1-isocyanatoethyl)-1,3-benzoxazole

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252342
     RDKit          3D
Flunoxaprofen isocyanate
 32 34  0  0  0  0  0  0  0  0999 V2000
   -4.3058    1.5119   -0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1158    0.1680    0.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8296   -0.8697   -0.2461 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7866   -0.4873   -1.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4986   -0.5882   -2.0354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7052   -0.2300    0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4377   -1.5221    0.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1532   -1.9754    1.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1013   -1.1211    0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102   -1.2398    0.8718 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8027   -0.1186    0.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2626    0.0648    0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1129   -0.9729    0.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4907   -0.8444    0.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0105    0.3799    0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3625    0.4852    0.3545 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1922    1.4562    0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8194    1.2665    0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8594    0.8008    0.2593 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3427    0.1785    0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6467    0.6101    0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3993    1.7557   -0.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7650    2.2828    0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1056    1.4961   -1.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5380    0.2384    1.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2458   -2.2212    1.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9322   -3.0075    1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6639   -1.9269    1.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1528   -1.6753    1.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6400    2.3957   -0.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1660    2.0797   -0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8366    1.6301    0.0100 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
  4  5  2  0
  2  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 11 19  2  0
 19 20  1  0
 20 21  2  0
 21  6  1  0
 20  9  1  0
 18 12  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  7 26  1  0
  8 27  1  0
 13 28  1  0
 14 29  1  0
 17 30  1  0
 18 31  1  0
 21 32  1  0
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       6.531   2.073   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.268   4.089   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -0.268   1.597   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -2.713   2.843   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.483   1.509   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.023   1.509   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.793   2.843   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.023   4.177   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.483   4.177   0.000  0.00  0.00           C+0
HETATM   18  F   UNK     0      -7.333   2.843   0.000  0.00  0.00           F+0
HETATM   19  N   UNK     0       5.198  -0.237   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       6.531  -1.007   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.865  -1.777   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   19                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10    5                                                       
CONECT   12   10   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   15                                                            
CONECT   19    2   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

COMPND    HMDB0252342
HETATM    1  C1  UNL     1      -4.306   1.512  -0.206  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.116   0.168   0.449  1.00  0.00           C  
HETATM    3  N1  UNL     1      -4.830  -0.870  -0.246  1.00  0.00           N  
HETATM    4  C3  UNL     1      -5.787  -0.487  -1.021  1.00  0.00           C  
HETATM    5  O1  UNL     1      -6.499  -0.588  -2.035  1.00  0.00           O  
HETATM    6  C4  UNL     1      -2.705  -0.230   0.568  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.438  -1.522   0.956  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.153  -1.975   1.092  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.101  -1.121   0.836  1.00  0.00           C  
HETATM   10  O2  UNL     1       1.210  -1.240   0.872  1.00  0.00           O  
HETATM   11  C8  UNL     1       1.803  -0.119   0.535  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.263   0.065   0.480  1.00  0.00           C  
HETATM   13  C10 UNL     1       4.113  -0.973   0.792  1.00  0.00           C  
HETATM   14  C11 UNL     1       5.491  -0.844   0.753  1.00  0.00           C  
HETATM   15  C12 UNL     1       6.010   0.380   0.386  1.00  0.00           C  
HETATM   16  F1  UNL     1       7.363   0.485   0.355  1.00  0.00           F  
HETATM   17  C13 UNL     1       5.192   1.456   0.063  1.00  0.00           C  
HETATM   18  C14 UNL     1       3.819   1.267   0.120  1.00  0.00           C  
HETATM   19  N2  UNL     1       0.859   0.801   0.259  1.00  0.00           N  
HETATM   20  C15 UNL     1      -0.343   0.179   0.446  1.00  0.00           C  
HETATM   21  C16 UNL     1      -1.647   0.610   0.316  1.00  0.00           C  
HETATM   22  H1  UNL     1      -5.399   1.756  -0.104  1.00  0.00           H  
HETATM   23  H2  UNL     1      -3.765   2.283   0.348  1.00  0.00           H  
HETATM   24  H3  UNL     1      -4.106   1.496  -1.287  1.00  0.00           H  
HETATM   25  H4  UNL     1      -4.538   0.238   1.482  1.00  0.00           H  
HETATM   26  H5  UNL     1      -3.246  -2.221   1.166  1.00  0.00           H  
HETATM   27  H6  UNL     1      -0.932  -3.007   1.402  1.00  0.00           H  
HETATM   28  H7  UNL     1       3.664  -1.927   1.078  1.00  0.00           H  
HETATM   29  H8  UNL     1       6.153  -1.675   1.003  1.00  0.00           H  
HETATM   30  H9  UNL     1       5.640   2.396  -0.219  1.00  0.00           H  
HETATM   31  H10 UNL     1       3.166   2.080  -0.124  1.00  0.00           H  
HETATM   32  H11 UNL     1      -1.837   1.630   0.010  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3    6   25
CONECT    3    4    4
CONECT    4    5    5
CONECT    6    7    7   21
CONECT    7    8   26
CONECT    8    9    9   27
CONECT    9   10   20
CONECT   10   11
CONECT   11   12   19   19
CONECT   12   13   13   18
CONECT   13   14   28
CONECT   14   15   15   29
CONECT   15   16   17
CONECT   17   18   18   30
CONECT   18   31
CONECT   19   20
CONECT   20   21   21
CONECT   21   32
END

HMDB0252342
     RDKit          3D
Flunoxaprofen isocyanate
 32 34  0  0  0  0  0  0  0  0999 V2000
   -4.3058    1.5119   -0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1158    0.1680    0.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8296   -0.8697   -0.2461 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7866   -0.4873   -1.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4986   -0.5882   -2.0354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7052   -0.2300    0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4377   -1.5221    0.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1532   -1.9754    1.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1013   -1.1211    0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102   -1.2398    0.8718 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8027   -0.1186    0.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2626    0.0648    0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1129   -0.9729    0.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4907   -0.8444    0.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0105    0.3799    0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3625    0.4852    0.3545 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1922    1.4562    0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8194    1.2665    0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8594    0.8008    0.2593 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3427    0.1785    0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6467    0.6101    0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3993    1.7557   -0.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7650    2.2828    0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1056    1.4961   -1.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5380    0.2384    1.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2458   -2.2212    1.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9322   -3.0075    1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6639   -1.9269    1.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1528   -1.6753    1.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6400    2.3957   -0.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1660    2.0797   -0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8366    1.6301    0.0100 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
  4  5  2  0
  2  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 11 19  2  0
 19 20  1  0
 20 21  2  0
 21  6  1  0
 20  9  1  0
 18 12  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  7 26  1  0
  8 27  1  0
 13 28  1  0
 14 29  1  0
 17 30  1  0
 18 31  1  0
 21 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Flunoxaprofen isocyanic acid	Generator

Chemical Formula

C₁₆H₁₁FN₂O₂

Average Molecular Weight

282.274

Monoisotopic Molecular Weight

282.080455765

IUPAC Name

2-(4-fluorophenyl)-5-(1-isocyanatoethyl)-1,3-benzoxazole

Traditional Name

2-(4-fluorophenyl)-5-(1-isocyanatoethyl)-1,3-benzoxazole

CAS Registry Number

Not Available

SMILES

CC(N=C=O)C1=CC2=C(OC(=N2)C2=CC=C(F)C=C2)C=C1

InChI Identifier

InChI=1S/C16H11FN2O2/c1-10(18-9-20)12-4-7-15-14(8-12)19-16(21-15)11-2-5-13(17)6-3-11/h2-8,10H,1H3

InChI Key

UFVXLFRBVOVOFV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenyl-1,3-oxazoles. These are aromatic heterocyclic compounds containing a 1,3-oxazole substituted at one or more positions by a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Oxazoles

Direct Parent

Phenyl-1,3-oxazoles

Alternative Parents

Substituents

Phenyl-1,3-oxazole
Benzoxazole
Fluorobenzene
Halobenzene
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Isocyanate
Propargyl-type 1,3-dipolar organic compound
Azacycle
Oxacycle
Organic 1,3-dipolar compound
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	3.77	ALOGPS
logP	3.61	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Basic)	0.096	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	55.46 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	84.35 m³·mol⁻¹	ChemAxon
Polarizability	28.77 Å³	ChemAxon
Number of Rings	3	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]+	171.144	30932474
DeepCCS	[M-H]-	168.786	30932474
DeepCCS	[M-2H]-	202.489	30932474
DeepCCS	[M+Na]+	177.716	30932474
AllCCS	[M+H]+	165.5	32859911
AllCCS	[M+H-H2O]+	162.2	32859911
AllCCS	[M+NH4]+	168.6	32859911
AllCCS	[M+Na]+	169.5	32859911
AllCCS	[M-H]-	167.3	32859911
AllCCS	[M+Na-2H]-	166.6	32859911
AllCCS	[M+HCOO]-	165.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Flunoxaprofen isocyanate	CC(N=C=O)C1=CC2=C(OC(=N2)C2=CC=C(F)C=C2)C=C1	3230.1	Standard polar	33892256
Flunoxaprofen isocyanate	CC(N=C=O)C1=CC2=C(OC(=N2)C2=CC=C(F)C=C2)C=C1	2379.2	Standard non polar	33892256
Flunoxaprofen isocyanate	CC(N=C=O)C1=CC2=C(OC(=N2)C2=CC=C(F)C=C2)C=C1	2232.8	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 - Flunoxaprofen isocyanate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00xr-1940000000-32086faba576889b854a	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flunoxaprofen isocyanate 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 - Flunoxaprofen isocyanate 10V, Positive-QTOF	splash10-0006-0090000000-33566e3d38623a8ce951	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flunoxaprofen isocyanate 20V, Positive-QTOF	splash10-0a4l-0090000000-1c5f08981ecfca76c95d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flunoxaprofen isocyanate 40V, Positive-QTOF	splash10-0079-1690000000-8d4f704800edea6d1b52	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flunoxaprofen isocyanate 10V, Negative-QTOF	splash10-0udi-0090000000-5043d71e123f450598ea	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flunoxaprofen isocyanate 20V, Negative-QTOF	splash10-0w29-1090000000-a6012bb94641f05b0dd6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flunoxaprofen isocyanate 40V, Negative-QTOF	splash10-03di-3290000000-16379af5cd9e37d14d4b	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

64884581

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

78393102

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 Flunoxaprofen isocyanate (HMDB0252342)

MOL for HMDB0252342 (Flunoxaprofen isocyanate)

3D MOL for HMDB0252342 (Flunoxaprofen isocyanate)

3D SDF for HMDB0252342 (Flunoxaprofen isocyanate)

3D-SDF for HMDB0252342 (Flunoxaprofen isocyanate)

PDB for HMDB0252342 (Flunoxaprofen isocyanate)

3D PDB for HMDB0252342 (Flunoxaprofen isocyanate)

SMILES for HMDB0252342 (Flunoxaprofen isocyanate)

INCHI for HMDB0252342 (Flunoxaprofen isocyanate)

Structure for HMDB0252342 (Flunoxaprofen isocyanate)

3D Structure for HMDB0252342 (Flunoxaprofen isocyanate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra