Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:50:54 UTC

Update Date

2021-09-26 23:03:30 UTC

HMDB ID

HMDB0251487

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ditazole

Description

Ditazole 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. Ditazole is an extremely weak basic (essentially neutral) compound (based on its pKa). Additionally, ditazole is a platelet aggregation inhibitor marketed in Spain and Portugal with trade name Ageroplas. Ditazole is a non-steroidal anti-inflammatory drug (NSAID). Ditazole's analgesic and antipyretic effects are similar to phenylbutazone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ditazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ditazole 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

HMDB0251487
     RDKit          3D
Ditazole
 44 46  0  0  0  0  0  0  0  0999 V2000
    5.1696    0.4006   -2.8280 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5479   -0.1112   -1.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6737    0.9684   -1.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9873    0.5304    0.0925 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7222    0.2551    1.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8284   -0.1913    2.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1404   -1.3691    2.0732 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842    0.3707    0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6579    1.3153    0.3199 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5807    0.8187    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8640    1.4946    0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2151    2.5546   -0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4162    3.2263   -0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3007    2.8403    0.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9627    1.7777    1.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7636    1.1149    1.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3886   -0.5199   -0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4573   -1.4588   -0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3386   -1.2709   -1.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3736   -2.1695   -1.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5174   -3.2614   -0.9039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6442   -3.4737    0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6074   -2.5598    0.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9118   -0.7022   -0.2285 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6324    0.2644   -3.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8768   -0.9381   -2.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3199   -0.4725   -1.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9673    1.2908   -1.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3632    1.7869   -0.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2684    1.1587    1.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4954   -0.5287    1.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4250   -0.4099    3.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0926    0.5833    2.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8335   -1.9345    1.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5546    2.9037   -1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6681    4.0625   -0.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2562    3.3561    0.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6905    1.5072    2.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5408    0.3019    2.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2376   -0.4228   -2.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0761   -2.0278   -2.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3274   -3.9734   -1.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7859   -4.3496    0.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9304   -2.7381    1.2039 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
  4  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 10 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 17 24  1  0
 24  8  1  0
 16 11  1  0
 23 18  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
M  END

  Mrv0541 06161411332D          

 24 26  0  0  0  0            999 V2000
    4.4222   -3.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1567   -3.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2426   -3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0866   -2.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4923   -2.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3362   -3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7276   -2.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5715   -1.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0073   -1.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -2.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5750    1.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0039    1.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5750    2.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0039    2.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3920   -1.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1868   -1.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8769   -1.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7019   -1.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2894   -0.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6220   -0.5374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2894    0.7725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8605    2.4225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7184    2.4225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9569   -0.5374    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
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15  7  2  0  0  0  0
 15  8  1  0  0  0  0
 16  9  2  0  0  0  0
 16 10  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  2  0  0  0  0
 20 17  1  0  0  0  0
 20 19  2  0  0  0  0
 21 11  1  0  0  0  0
 21 12  1  0  0  0  0
 21 19  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 18  1  0  0  0  0
 24 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251487

> <DATABASE_NAME>
hmdb

> <SMILES>
OCCN(CCO)C1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20N2O3/c22-13-11-21(12-14-23)19-20-17(15-7-3-1-4-8-15)18(24-19)16-9-5-2-6-10-16/h1-10,22-23H,11-14H2

> <INCHI_KEY>
UUCMDZWCRNZCOY-UHFFFAOYSA-N

> <FORMULA>
C19H20N2O3

> <MOLECULAR_WEIGHT>
324.3737

> <EXACT_MASS>
324.147392516

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.889844059152026

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(diphenyl-1,3-oxazol-2-yl)(2-hydroxyethyl)amino]ethan-1-ol

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
2.9275292136666664

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.874069670203294

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.27179708338533

> <JCHEM_PKA_STRONGEST_BASIC>
-0.1245390430354375

> <JCHEM_POLAR_SURFACE_AREA>
69.73

> <JCHEM_REFRACTIVITY>
93.0318

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ditazole

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251487
     RDKit          3D
Ditazole
 44 46  0  0  0  0  0  0  0  0999 V2000
    5.1696    0.4006   -2.8280 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5479   -0.1112   -1.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6737    0.9684   -1.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9873    0.5304    0.0925 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7222    0.2551    1.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8284   -0.1913    2.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1404   -1.3691    2.0732 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842    0.3707    0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6579    1.3153    0.3199 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5807    0.8187    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8640    1.4946    0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2151    2.5546   -0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4162    3.2263   -0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3007    2.8403    0.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9627    1.7777    1.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7636    1.1149    1.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3886   -0.5199   -0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4573   -1.4588   -0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3386   -1.2709   -1.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3736   -2.1695   -1.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5174   -3.2614   -0.9039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6442   -3.4737    0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6074   -2.5598    0.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9118   -0.7022   -0.2285 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6324    0.2644   -3.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8768   -0.9381   -2.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3199   -0.4725   -1.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9673    1.2908   -1.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3632    1.7869   -0.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2684    1.1587    1.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4954   -0.5287    1.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4250   -0.4099    3.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0926    0.5833    2.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8335   -1.9345    1.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5546    2.9037   -1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6681    4.0625   -0.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2562    3.3561    0.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6905    1.5072    2.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5408    0.3019    2.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2376   -0.4228   -2.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0761   -2.0278   -2.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3274   -3.9734   -1.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7859   -4.3496    0.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9304   -2.7381    1.2039 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
  4  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 10 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 17 24  1  0
 24  8  1  0
 16 11  1  0
 23 18  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
M  END

HEADER    PROTEIN                                 16-JUN-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-JUN-14         0                                  
HETATM    1  C   UNK     0       8.255  -6.205   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.226  -6.205   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.786  -6.366   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.628  -4.798   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.852  -4.798   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.694  -6.366   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.692  -5.120   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.533  -3.553   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.947  -3.553   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.789  -5.120   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.407   2.212   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.074   2.212   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.407   3.752   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.074   3.752   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.065  -3.714   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.415  -3.714   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.970  -2.468   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.510  -2.468   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.740  -0.098   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      10.494  -1.003   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0      11.740   1.442   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0       9.073   4.522   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      14.408   4.522   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      12.986  -1.003   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   15                                                       
CONECT    8    4   15                                                       
CONECT    9    5   16                                                       
CONECT   10    6   16                                                       
CONECT   11   13   21                                                       
CONECT   12   14   21                                                       
CONECT   13   11   22                                                       
CONECT   14   12   23                                                       
CONECT   15    7    8   17                                                  
CONECT   16    9   10   18                                                  
CONECT   17   15   18   20                                                  
CONECT   18   16   17   24                                                  
CONECT   19   20   21   24                                                  
CONECT   20   17   19                                                       
CONECT   21   11   12   19                                                  
CONECT   22   13                                                            
CONECT   23   14                                                            
CONECT   24   18   19                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0251487
HETATM    1  O1  UNL     1       5.170   0.401  -2.828  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.548  -0.111  -1.690  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.674   0.968  -1.093  1.00  0.00           C  
HETATM    4  N1  UNL     1       2.987   0.530   0.093  1.00  0.00           N  
HETATM    5  C3  UNL     1       3.722   0.255   1.295  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.828  -0.191   2.429  1.00  0.00           C  
HETATM    7  O2  UNL     1       2.140  -1.369   2.073  1.00  0.00           O  
HETATM    8  C5  UNL     1       1.584   0.371   0.058  1.00  0.00           C  
HETATM    9  N2  UNL     1       0.658   1.315   0.320  1.00  0.00           N  
HETATM   10  C6  UNL     1      -0.581   0.819   0.193  1.00  0.00           C  
HETATM   11  C7  UNL     1      -1.864   1.495   0.383  1.00  0.00           C  
HETATM   12  C8  UNL     1      -2.215   2.555  -0.425  1.00  0.00           C  
HETATM   13  C9  UNL     1      -3.416   3.226  -0.287  1.00  0.00           C  
HETATM   14  C10 UNL     1      -4.301   2.840   0.680  1.00  0.00           C  
HETATM   15  C11 UNL     1      -3.963   1.778   1.499  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.764   1.115   1.354  1.00  0.00           C  
HETATM   17  C13 UNL     1      -0.389  -0.520  -0.171  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.457  -1.459  -0.419  1.00  0.00           C  
HETATM   19  C15 UNL     1      -2.339  -1.271  -1.453  1.00  0.00           C  
HETATM   20  C16 UNL     1      -3.374  -2.170  -1.703  1.00  0.00           C  
HETATM   21  C17 UNL     1      -3.517  -3.261  -0.904  1.00  0.00           C  
HETATM   22  C18 UNL     1      -2.644  -3.474   0.143  1.00  0.00           C  
HETATM   23  C19 UNL     1      -1.607  -2.560   0.380  1.00  0.00           C  
HETATM   24  O3  UNL     1       0.912  -0.702  -0.229  1.00  0.00           O  
HETATM   25  H1  UNL     1       4.632   0.264  -3.651  1.00  0.00           H  
HETATM   26  H2  UNL     1       3.877  -0.938  -2.011  1.00  0.00           H  
HETATM   27  H3  UNL     1       5.320  -0.472  -1.007  1.00  0.00           H  
HETATM   28  H4  UNL     1       2.967   1.291  -1.881  1.00  0.00           H  
HETATM   29  H5  UNL     1       4.363   1.787  -0.782  1.00  0.00           H  
HETATM   30  H6  UNL     1       4.268   1.159   1.637  1.00  0.00           H  
HETATM   31  H7  UNL     1       4.495  -0.529   1.161  1.00  0.00           H  
HETATM   32  H8  UNL     1       3.425  -0.410   3.336  1.00  0.00           H  
HETATM   33  H9  UNL     1       2.093   0.583   2.724  1.00  0.00           H  
HETATM   34  H10 UNL     1       2.833  -1.935   1.603  1.00  0.00           H  
HETATM   35  H11 UNL     1      -1.555   2.904  -1.207  1.00  0.00           H  
HETATM   36  H12 UNL     1      -3.668   4.062  -0.941  1.00  0.00           H  
HETATM   37  H13 UNL     1      -5.256   3.356   0.807  1.00  0.00           H  
HETATM   38  H14 UNL     1      -4.690   1.507   2.249  1.00  0.00           H  
HETATM   39  H15 UNL     1      -2.541   0.302   2.003  1.00  0.00           H  
HETATM   40  H16 UNL     1      -2.238  -0.423  -2.085  1.00  0.00           H  
HETATM   41  H17 UNL     1      -4.076  -2.028  -2.522  1.00  0.00           H  
HETATM   42  H18 UNL     1      -4.327  -3.973  -1.092  1.00  0.00           H  
HETATM   43  H19 UNL     1      -2.786  -4.350   0.758  1.00  0.00           H  
HETATM   44  H20 UNL     1      -0.930  -2.738   1.204  1.00  0.00           H  
CONECT    1    2   25
CONECT    2    3   26   27
CONECT    3    4   28   29
CONECT    4    5    8
CONECT    5    6   30   31
CONECT    6    7   32   33
CONECT    7   34
CONECT    8    9    9   24
CONECT    9   10
CONECT   10   11   17   17
CONECT   11   12   12   16
CONECT   12   13   35
CONECT   13   14   14   36
CONECT   14   15   37
CONECT   15   16   16   38
CONECT   16   39
CONECT   17   18   24
CONECT   18   19   19   23
CONECT   19   20   40
CONECT   20   21   21   41
CONECT   21   22   42
CONECT   22   23   23   43
CONECT   23   44
END

HMDB0251487
     RDKit          3D
Ditazole
 44 46  0  0  0  0  0  0  0  0999 V2000
    5.1696    0.4006   -2.8280 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5479   -0.1112   -1.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6737    0.9684   -1.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9873    0.5304    0.0925 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7222    0.2551    1.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8284   -0.1913    2.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1404   -1.3691    2.0732 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842    0.3707    0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6579    1.3153    0.3199 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5807    0.8187    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8640    1.4946    0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2151    2.5546   -0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4162    3.2263   -0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3007    2.8403    0.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9627    1.7777    1.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7636    1.1149    1.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3886   -0.5199   -0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4573   -1.4588   -0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3386   -1.2709   -1.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3736   -2.1695   -1.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5174   -3.2614   -0.9039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6442   -3.4737    0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6074   -2.5598    0.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9118   -0.7022   -0.2285 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6324    0.2644   -3.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8768   -0.9381   -2.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3199   -0.4725   -1.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9673    1.2908   -1.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3632    1.7869   -0.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2684    1.1587    1.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4954   -0.5287    1.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4250   -0.4099    3.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0926    0.5833    2.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8335   -1.9345    1.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5546    2.9037   -1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6681    4.0625   -0.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2562    3.3561    0.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6905    1.5072    2.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5408    0.3019    2.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2376   -0.4228   -2.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0761   -2.0278   -2.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3274   -3.9734   -1.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7859   -4.3496    0.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9304   -2.7381    1.2039 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
  4  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 10 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 17 24  1  0
 24  8  1  0
 16 11  1  0
 23 18  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
S-222DITAZOLE	ChEMBL
Ditazol	MeSH

Chemical Formula

C₁₉H₂₀N₂O₃

Average Molecular Weight

324.3737

Monoisotopic Molecular Weight

324.147392516

IUPAC Name

2-[(diphenyl-1,3-oxazol-2-yl)(2-hydroxyethyl)amino]ethan-1-ol

Traditional Name

ditazole

CAS Registry Number

Not Available

SMILES

OCCN(CCO)C1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C19H20N2O3/c22-13-11-21(12-14-23)19-20-17(15-7-3-1-4-8-15)18(24-19)16-9-5-2-6-10-16/h1-10,22-23H,11-14H2

InChI Key

UUCMDZWCRNZCOY-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
2,4,5-trisubstituted 1,3-oxazole
Dialkylarylamine
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Oxacycle
Azacycle
Alkanolamine
Organic oxygen compound
Alcohol
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen 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 (HMDB: HMDB0251487)

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	2.86	ALOGPS
logP	2.93	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	15.27	ChemAxon
pKa (Strongest Basic)	-0.12	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	69.73 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	93.03 m³·mol⁻¹	ChemAxon
Polarizability	35.89 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	178.106	30932474
DeepCCS	[M-H]-	175.748	30932474
DeepCCS	[M-2H]-	209.499	30932474
DeepCCS	[M+Na]+	185.253	30932474
AllCCS	[M+H]+	177.5	32859911
AllCCS	[M+H-H2O]+	174.1	32859911
AllCCS	[M+NH4]+	180.6	32859911
AllCCS	[M+Na]+	181.4	32859911
AllCCS	[M-H]-	181.0	32859911
AllCCS	[M+Na-2H]-	180.6	32859911
AllCCS	[M+HCOO]-	180.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ditazole	OCCN(CCO)C1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1	3824.4	Standard polar	33892256
Ditazole	OCCN(CCO)C1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1	2879.2	Standard non polar	33892256
Ditazole	OCCN(CCO)C1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1	2747.1	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 - Ditazole GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udj-2981000000-79b4b62ccfe1d2150bef	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ditazole GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ditazole GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ditazole GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ditazole GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ditazole GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	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 - Ditazole 10V, Positive-QTOF	splash10-004i-0109000000-3eeb6f8bf1c9d497af7a	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ditazole 20V, Positive-QTOF	splash10-0a70-8922000000-3ab2832bffeb6df9e747	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ditazole 40V, Positive-QTOF	splash10-03dr-9410000000-de668a8c8c4a158fd5ab	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ditazole 10V, Negative-QTOF	splash10-00di-0169000000-81207a344a256ea50459	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ditazole 20V, Negative-QTOF	splash10-0l6r-3395000000-5e012076f2de9ff57ef1	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ditazole 40V, Negative-QTOF	splash10-0udi-9530000000-ceaf0d677d888fea9f8f	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ditazole 10V, Positive-QTOF	splash10-004i-0009000000-9b54b47c162811e47733	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ditazole 20V, Positive-QTOF	splash10-004i-0019000000-ad002c7e0e92f6a82801	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ditazole 40V, Positive-QTOF	splash10-0f6x-6893000000-63c1bcbbf9b8e3f6e5ad	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ditazole 10V, Negative-QTOF	splash10-00di-0019000000-fe58268dd69e0562d175	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ditazole 20V, Negative-QTOF	splash10-00di-0092000000-7159fa5b5b03e9807ab4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ditazole 40V, Negative-QTOF	splash10-0fmi-2690000000-ca2b090eecfed256e992	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

DB08994

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Ditazole

METLIN ID

Not Available

PubChem Compound

29088

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 Ditazole (HMDB0251487)

MOL for HMDB0251487 (Ditazole)

3D MOL for HMDB0251487 (Ditazole)

3D SDF for HMDB0251487 (Ditazole)

3D-SDF for HMDB0251487 (Ditazole)

PDB for HMDB0251487 (Ditazole)

3D PDB for HMDB0251487 (Ditazole)

SMILES for HMDB0251487 (Ditazole)

INCHI for HMDB0251487 (Ditazole)

Structure for HMDB0251487 (Ditazole)

3D Structure for HMDB0251487 (Ditazole)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra