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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:34:12 UTC

Update Date

2021-09-26 22:54:00 UTC

HMDB ID

HMDB0245505

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2,5-Diphenyloxazole

Description

2,5-Diphenyloxazole 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 very few articles have been published on 2,5-Diphenyloxazole. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,5-diphenyloxazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,5-Diphenyloxazole 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

HMDB0245505
     RDKit          3D
2,5-Diphenyloxazole
 28 30  0  0  0  0  0  0  0  0999 V2000
   -5.0051   -0.8020   -0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9537   -1.4199   -0.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6673   -1.0256   -0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4262   -0.0230    0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0665    0.3985    0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6660    1.3769    1.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6686    1.4100    1.3593 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0849    0.4867    0.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4856    0.2467    0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4922    0.9676    0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8280    0.7579    0.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1896   -0.2183   -0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1861   -0.9297   -1.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8520   -0.7297   -0.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0184   -0.1048   -0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5089    0.5804    0.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8040    0.2030    0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0243   -1.1395   -0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1231   -2.2195   -1.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8230   -1.5120   -1.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2984    2.0098    2.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1814    1.7265    1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5814    1.3498    0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2361   -0.3740   -0.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4607   -1.6950   -1.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1088   -1.3326   -1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3394    1.3674    1.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6683    0.6442    1.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8 15  1  0
  4 16  1  0
 16 17  2  0
 17  1  1  0
 15  5  1  0
 14  9  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  6 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
 14 26  1  0
 16 27  1  0
 17 28  1  0
M  END

  Mrv1652306031607102D          

 17 19  0  0  0  0            999 V2000
    2.7512    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7044   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484   -0.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637    1.0206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    1.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 11  1  0  0  0  0
 16 15  2  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245505

> <DATABASE_NAME>
hmdb

> <SMILES>
O1C(=CN=C1C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H11NO/c1-3-7-12(8-4-1)14-11-16-15(17-14)13-9-5-2-6-10-13/h1-11H

> <INCHI_KEY>
CNRNYORZJGVOSY-UHFFFAOYSA-N

> <FORMULA>
C15H11NO

> <MOLECULAR_WEIGHT>
221.259

> <EXACT_MASS>
221.084063978

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
24.79763441860978

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,5-diphenyl-1,3-oxazole

> <ALOGPS_LOGP>
4.03

> <JCHEM_LOGP>
3.507133935666667

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.6443437828380616

> <JCHEM_POLAR_SURFACE_AREA>
26.03

> <JCHEM_REFRACTIVITY>
76.88270000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxazole, 2,5-diphenyl-

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0245505
     RDKit          3D
2,5-Diphenyloxazole
 28 30  0  0  0  0  0  0  0  0999 V2000
   -5.0051   -0.8020   -0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9537   -1.4199   -0.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6673   -1.0256   -0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4262   -0.0230    0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0665    0.3985    0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6660    1.3769    1.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6686    1.4100    1.3593 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0849    0.4867    0.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4856    0.2467    0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4922    0.9676    0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8280    0.7579    0.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1896   -0.2183   -0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1861   -0.9297   -1.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8520   -0.7297   -0.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0184   -0.1048   -0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5089    0.5804    0.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8040    0.2030    0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0243   -1.1395   -0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1231   -2.2195   -1.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8230   -1.5120   -1.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2984    2.0098    2.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1814    1.7265    1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5814    1.3498    0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2361   -0.3740   -0.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4607   -1.6950   -1.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1088   -1.3326   -1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3394    1.3674    1.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6683    0.6442    1.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8 15  1  0
  4 16  1  0
 16 17  2  0
 17  1  1  0
 15  5  1  0
 14  9  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  6 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
 14 26  1  0
 16 27  1  0
 17 28  1  0
M  END

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0       5.136   8.895   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.650  -1.832   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.802   8.125   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.469   8.125   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.182  -1.993   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.024  -0.426   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.802   6.585   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.469   6.585   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.087  -0.748   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.929   0.820   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.381   3.370   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.136   5.815   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.460   0.659   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.136   4.275   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.366   1.905   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       5.906   1.905   0.000  0.00  0.00           N+0
HETATM   17  O   UNK     0       3.890   3.370   0.000  0.00  0.00           O+0
CONECT    1    3    4                                                       
CONECT    2    5    6                                                       
CONECT    3    1    7                                                       
CONECT    4    1    8                                                       
CONECT    5    2    9                                                       
CONECT    6    2   10                                                       
CONECT    7    3   12                                                       
CONECT    8    4   12                                                       
CONECT    9    5   13                                                       
CONECT   10    6   13                                                       
CONECT   11   14   16                                                       
CONECT   12    7    8   14                                                  
CONECT   13    9   10   15                                                  
CONECT   14   11   12   17                                                  
CONECT   15   13   16   17                                                  
CONECT   16   11   15                                                       
CONECT   17   14   15                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   38    0
END

COMPND    HMDB0245505
HETATM    1  C1  UNL     1      -5.005  -0.802  -0.324  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.954  -1.420  -0.964  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.667  -1.026  -0.682  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.426  -0.023   0.231  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.066   0.398   0.534  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.666   1.377   1.414  1.00  0.00           C  
HETATM    7  N1  UNL     1       0.669   1.410   1.359  1.00  0.00           N  
HETATM    8  C7  UNL     1       1.085   0.487   0.478  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.486   0.247   0.165  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.492   0.968   0.768  1.00  0.00           C  
HETATM   11  C10 UNL     1       4.828   0.758   0.488  1.00  0.00           C  
HETATM   12  C11 UNL     1       5.190  -0.218  -0.439  1.00  0.00           C  
HETATM   13  C12 UNL     1       4.186  -0.930  -1.033  1.00  0.00           C  
HETATM   14  C13 UNL     1       2.852  -0.730  -0.762  1.00  0.00           C  
HETATM   15  O1  UNL     1       0.018  -0.105  -0.002  1.00  0.00           O  
HETATM   16  C14 UNL     1      -3.509   0.580   0.860  1.00  0.00           C  
HETATM   17  C15 UNL     1      -4.804   0.203   0.593  1.00  0.00           C  
HETATM   18  H1  UNL     1      -6.024  -1.140  -0.571  1.00  0.00           H  
HETATM   19  H2  UNL     1      -4.123  -2.219  -1.694  1.00  0.00           H  
HETATM   20  H3  UNL     1      -1.823  -1.512  -1.187  1.00  0.00           H  
HETATM   21  H4  UNL     1      -1.298   2.010   2.041  1.00  0.00           H  
HETATM   22  H5  UNL     1       3.181   1.727   1.491  1.00  0.00           H  
HETATM   23  H6  UNL     1       5.581   1.350   0.987  1.00  0.00           H  
HETATM   24  H7  UNL     1       6.236  -0.374  -0.651  1.00  0.00           H  
HETATM   25  H8  UNL     1       4.461  -1.695  -1.760  1.00  0.00           H  
HETATM   26  H9  UNL     1       2.109  -1.333  -1.273  1.00  0.00           H  
HETATM   27  H10 UNL     1      -3.339   1.367   1.578  1.00  0.00           H  
HETATM   28  H11 UNL     1      -5.668   0.644   1.058  1.00  0.00           H  
CONECT    1    2    2   17   18
CONECT    2    3   19
CONECT    3    4    4   20
CONECT    4    5   16
CONECT    5    6    6   15
CONECT    6    7   21
CONECT    7    8    8
CONECT    8    9   15
CONECT    9   10   10   14
CONECT   10   11   22
CONECT   11   12   12   23
CONECT   12   13   24
CONECT   13   14   14   25
CONECT   14   26
CONECT   16   17   17   27
CONECT   17   28
END

HMDB0245505
     RDKit          3D
2,5-Diphenyloxazole
 28 30  0  0  0  0  0  0  0  0999 V2000
   -5.0051   -0.8020   -0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9537   -1.4199   -0.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6673   -1.0256   -0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4262   -0.0230    0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0665    0.3985    0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6660    1.3769    1.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6686    1.4100    1.3593 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0849    0.4867    0.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4856    0.2467    0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4922    0.9676    0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8280    0.7579    0.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1896   -0.2183   -0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1861   -0.9297   -1.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8520   -0.7297   -0.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0184   -0.1048   -0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5089    0.5804    0.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8040    0.2030    0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0243   -1.1395   -0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1231   -2.2195   -1.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8230   -1.5120   -1.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2984    2.0098    2.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1814    1.7265    1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5814    1.3498    0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2361   -0.3740   -0.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4607   -1.6950   -1.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1088   -1.3326   -1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3394    1.3674    1.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6683    0.6442    1.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8 15  1  0
  4 16  1  0
 16 17  2  0
 17  1  1  0
 15  5  1  0
 14  9  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  6 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
 14 26  1  0
 16 27  1  0
 17 28  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,5-Diphenyl-1,3,4-oxadiazole	HMDB

Chemical Formula

C₁₅H₁₁NO

Average Molecular Weight

221.259

Monoisotopic Molecular Weight

221.084063978

IUPAC Name

2,5-diphenyl-1,3-oxazole

Traditional Name

oxazole, 2,5-diphenyl-

CAS Registry Number

Not Available

SMILES

O1C(=CN=C1C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C15H11NO/c1-3-7-12(8-4-1)14-11-16-15(17-14)13-9-5-2-6-10-13/h1-11H

InChI Key

CNRNYORZJGVOSY-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
2,5-disubstituted 1,3-oxazole
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Oxacycle
Azacycle
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	4.03	ALOGPS
logP	3.51	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Basic)	0.64	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.03 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	76.88 m³·mol⁻¹	ChemAxon
Polarizability	24.8 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	152.188	30932474
DeepCCS	[M-H]-	149.792	30932474
DeepCCS	[M-2H]-	182.822	30932474
DeepCCS	[M+Na]+	158.141	30932474
AllCCS	[M+H]+	150.5	32859911
AllCCS	[M+H-H2O]+	146.3	32859911
AllCCS	[M+NH4]+	154.4	32859911
AllCCS	[M+Na]+	155.5	32859911
AllCCS	[M-H]-	154.6	32859911
AllCCS	[M+Na-2H]-	153.9	32859911
AllCCS	[M+HCOO]-	153.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,5-Diphenyloxazole	O1C(=CN=C1C1=CC=CC=C1)C1=CC=CC=C1	3009.6	Standard polar	33892256
2,5-Diphenyloxazole	O1C(=CN=C1C1=CC=CC=C1)C1=CC=CC=C1	2060.9	Standard non polar	33892256
2,5-Diphenyloxazole	O1C(=CN=C1C1=CC=CC=C1)C1=CC=CC=C1	2042.3	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 - 2,5-Diphenyloxazole GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-1920000000-47d073e08dc25025c881	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,5-Diphenyloxazole 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 - 2,5-Diphenyloxazole 10V, Positive-QTOF	splash10-00di-0090000000-f6db61b918f6cace08ef	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Diphenyloxazole 20V, Positive-QTOF	splash10-00di-0290000000-f0644d035f64cb08ca73	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Diphenyloxazole 40V, Positive-QTOF	splash10-0udi-5900000000-c0f2321ad3faf455d9ec	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Diphenyloxazole 10V, Negative-QTOF	splash10-00di-0090000000-616beb1ed05b4563484a	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Diphenyloxazole 20V, Negative-QTOF	splash10-00di-0090000000-76206b5c15162bd70dbb	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Diphenyloxazole 40V, Negative-QTOF	splash10-00xr-1980000000-13f4c657950d0306b7bb	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Diphenyloxazole 10V, Positive-QTOF	splash10-00di-0090000000-b69c5150967eb78d7b18	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Diphenyloxazole 20V, Positive-QTOF	splash10-00di-0090000000-b69c5150967eb78d7b18	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Diphenyloxazole 40V, Positive-QTOF	splash10-00di-0940000000-eb1d0751c0052b578ed2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Diphenyloxazole 10V, Negative-QTOF	splash10-00di-0090000000-4b567120ef19b4b0154a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Diphenyloxazole 20V, Negative-QTOF	splash10-00di-0090000000-4b567120ef19b4b0154a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Diphenyloxazole 40V, Negative-QTOF	splash10-014i-0790000000-b2f859ba489593e7efcd	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

6838

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

2,5-Diphenyloxazole

METLIN ID

Not Available

PubChem Compound

7105

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 2,5-Diphenyloxazole (HMDB0245505)

MOL for HMDB0245505 (2,5-Diphenyloxazole)

3D MOL for HMDB0245505 (2,5-Diphenyloxazole)

3D SDF for HMDB0245505 (2,5-Diphenyloxazole)

3D-SDF for HMDB0245505 (2,5-Diphenyloxazole)

PDB for HMDB0245505 (2,5-Diphenyloxazole)

3D PDB for HMDB0245505 (2,5-Diphenyloxazole)

SMILES for HMDB0245505 (2,5-Diphenyloxazole)

INCHI for HMDB0245505 (2,5-Diphenyloxazole)

Structure for HMDB0245505 (2,5-Diphenyloxazole)

3D Structure for HMDB0245505 (2,5-Diphenyloxazole)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra