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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:02:33 UTC

Update Date

2021-09-26 23:02:36 UTC

HMDB ID

HMDB0250886

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dazoxiben

Description

Dazoxiben belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group. Dazoxiben is a very strong basic compound (based on its pKa). Dazoxiben is an orally active thromboxane synthase inhibitor. One convenient synthesis starts with the O-chloroethyl ether of p-hydroxybenzamide and proceeds bydisplacement with imidazole to give 2. It has shown a significant clinical improvement in patients with Raynaud's syndrome. Hydrolysis of the amide function completes the synthesis of dazoxiben. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dazoxiben is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dazoxiben 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

HMDB0250886
     RDKit          3D
Dazoxiben
 29 30  0  0  0  0  0  0  0  0999 V2000
   -5.1814    2.2580   -0.4104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7316    1.1178   -0.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5655    0.2046   -1.2819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3612    0.7733   -0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5086    1.6669    0.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2092    1.3624    0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7052    0.1100    0.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6154   -0.2077    0.7024 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0887   -1.4953    0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5450   -1.5635    0.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2606   -0.5399    0.1548 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4770    0.7447    0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162    1.3675   -0.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4453    0.4085   -1.4496 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8647   -0.7337   -1.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5291   -0.8090   -0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8277   -0.4816   -0.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4710    0.0166   -0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9142    2.6521    0.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5399    2.0640    1.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0273   -1.6781   -0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4813   -2.2429    0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9128   -2.5506    0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6062   -1.4193    1.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1310    1.2436    1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5551    2.4068   -0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9117   -1.6602   -1.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1133   -1.7981   -0.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4804   -1.2168   -1.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  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
  7 16  1  0
 16 17  2  0
 17  4  1  0
 15 11  1  0
  3 18  1  0
  5 19  1  0
  6 20  1  0
  9 21  1  0
  9 22  1  0
 10 23  1  0
 10 24  1  0
 12 25  1  0
 13 26  1  0
 15 27  1  0
 16 28  1  0
 17 29  1  0
M  END


  Mrv0541 02231216392D          

 17 18  0  0  0  0            999 V2000
   -1.5356    8.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    8.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    9.3027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    8.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    8.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    8.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    6.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    4.7652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186    4.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637    3.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    3.4956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    4.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 11 15  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  2  0  0  0  0
  4 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250886

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=CC=C(OCCN2C=CN=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H12N2O3/c15-12(16)10-1-3-11(4-2-10)17-8-7-14-6-5-13-9-14/h1-6,9H,7-8H2,(H,15,16)

> <INCHI_KEY>
XQGZSYKGWHUSDH-UHFFFAOYSA-N

> <FORMULA>
C12H12N2O3

> <MOLECULAR_WEIGHT>
232.2353

> <EXACT_MASS>
232.08479226

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
23.34904375488626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2-(1H-imidazol-1-yl)ethoxy]benzoic acid

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
0.5099475058902694

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.3585805898669525

> <JCHEM_PKA_STRONGEST_BASIC>
6.773700236370969

> <JCHEM_POLAR_SURFACE_AREA>
64.35

> <JCHEM_REFRACTIVITY>
61.7179

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dazoxiben

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250886
     RDKit          3D
Dazoxiben
 29 30  0  0  0  0  0  0  0  0999 V2000
   -5.1814    2.2580   -0.4104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7316    1.1178   -0.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5655    0.2046   -1.2819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3612    0.7733   -0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5086    1.6669    0.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2092    1.3624    0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7052    0.1100    0.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6154   -0.2077    0.7024 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0887   -1.4953    0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5450   -1.5635    0.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2606   -0.5399    0.1548 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4770    0.7447    0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162    1.3675   -0.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4453    0.4085   -1.4496 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8647   -0.7337   -1.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5291   -0.8090   -0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8277   -0.4816   -0.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4710    0.0166   -0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9142    2.6521    0.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5399    2.0640    1.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0273   -1.6781   -0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4813   -2.2429    0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9128   -2.5506    0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6062   -1.4193    1.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1310    1.2436    1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5551    2.4068   -0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9117   -1.6602   -1.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1133   -1.7981   -0.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4804   -1.2168   -1.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  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
  7 16  1  0
 16 17  2  0
 17  4  1  0
 15 11  1  0
  3 18  1  0
  5 19  1  0
  6 20  1  0
  9 21  1  0
  9 22  1  0
 10 23  1  0
 10 24  1  0
 12 25  1  0
 13 26  1  0
 15 27  1  0
 16 28  1  0
 17 29  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      -2.866  15.055   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.533  15.825   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.533  17.365   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.199  15.055   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.135  15.825   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.468  15.055   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.468  13.515   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.802  12.745   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.802  11.205   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.136  10.435   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       5.136   8.895   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       6.381   7.990   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.906   6.525   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       4.366   6.525   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       3.890   7.990   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.135  12.745   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.199  13.515   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   17                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   16                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   11                                                       
CONECT   16    7   17                                                       
CONECT   17   16    4                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0250886
HETATM    1  O1  UNL     1      -5.181   2.258  -0.410  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.732   1.118  -0.666  1.00  0.00           C  
HETATM    3  O2  UNL     1      -5.565   0.205  -1.282  1.00  0.00           O  
HETATM    4  C2  UNL     1      -3.361   0.773  -0.317  1.00  0.00           C  
HETATM    5  C3  UNL     1      -2.509   1.667   0.299  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.209   1.362   0.638  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.705   0.110   0.361  1.00  0.00           C  
HETATM    8  O3  UNL     1       0.615  -0.208   0.702  1.00  0.00           O  
HETATM    9  C6  UNL     1       1.089  -1.495   0.402  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.545  -1.563   0.880  1.00  0.00           C  
HETATM   11  N1  UNL     1       3.261  -0.540   0.155  1.00  0.00           N  
HETATM   12  C8  UNL     1       3.477   0.745   0.462  1.00  0.00           C  
HETATM   13  C9  UNL     1       4.216   1.367  -0.523  1.00  0.00           C  
HETATM   14  N2  UNL     1       4.445   0.408  -1.450  1.00  0.00           N  
HETATM   15  C10 UNL     1       3.865  -0.734  -1.029  1.00  0.00           C  
HETATM   16  C11 UNL     1      -1.529  -0.809  -0.254  1.00  0.00           C  
HETATM   17  C12 UNL     1      -2.828  -0.482  -0.584  1.00  0.00           C  
HETATM   18  H1  UNL     1      -6.471   0.017  -0.895  1.00  0.00           H  
HETATM   19  H2  UNL     1      -2.914   2.652   0.514  1.00  0.00           H  
HETATM   20  H3  UNL     1      -0.540   2.064   1.121  1.00  0.00           H  
HETATM   21  H4  UNL     1       1.027  -1.678  -0.671  1.00  0.00           H  
HETATM   22  H5  UNL     1       0.481  -2.243   0.959  1.00  0.00           H  
HETATM   23  H6  UNL     1       2.913  -2.551   0.582  1.00  0.00           H  
HETATM   24  H7  UNL     1       2.606  -1.419   1.963  1.00  0.00           H  
HETATM   25  H8  UNL     1       3.131   1.244   1.349  1.00  0.00           H  
HETATM   26  H9  UNL     1       4.555   2.407  -0.567  1.00  0.00           H  
HETATM   27  H10 UNL     1       3.912  -1.660  -1.613  1.00  0.00           H  
HETATM   28  H11 UNL     1      -1.113  -1.798  -0.466  1.00  0.00           H  
HETATM   29  H12 UNL     1      -3.480  -1.217  -1.074  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   18
CONECT    4    5    5   17
CONECT    5    6   19
CONECT    6    7    7   20
CONECT    7    8   16
CONECT    8    9
CONECT    9   10   21   22
CONECT   10   11   23   24
CONECT   11   12   15
CONECT   12   13   13   25
CONECT   13   14   26
CONECT   14   15   15
CONECT   15   27
CONECT   16   17   17   28
CONECT   17   29
END

HMDB0250886
     RDKit          3D
Dazoxiben
 29 30  0  0  0  0  0  0  0  0999 V2000
   -5.1814    2.2580   -0.4104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7316    1.1178   -0.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5655    0.2046   -1.2819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3612    0.7733   -0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5086    1.6669    0.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2092    1.3624    0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7052    0.1100    0.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6154   -0.2077    0.7024 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0887   -1.4953    0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5450   -1.5635    0.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2606   -0.5399    0.1548 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4770    0.7447    0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162    1.3675   -0.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4453    0.4085   -1.4496 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8647   -0.7337   -1.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5291   -0.8090   -0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8277   -0.4816   -0.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4710    0.0166   -0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9142    2.6521    0.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5399    2.0640    1.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0273   -1.6781   -0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4813   -2.2429    0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9128   -2.5506    0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6062   -1.4193    1.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1310    1.2436    1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5551    2.4068   -0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9117   -1.6602   -1.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1133   -1.7981   -0.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4804   -1.2168   -1.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  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
  7 16  1  0
 16 17  2  0
 17  4  1  0
 15 11  1  0
  3 18  1  0
  5 19  1  0
  6 20  1  0
  9 21  1  0
  9 22  1  0
 10 23  1  0
 10 24  1  0
 12 25  1  0
 13 26  1  0
 15 27  1  0
 16 28  1  0
 17 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-(2-(1H-Imidazol-1-yl)ethoxy)benzoic acid hydrochloride	MeSH
Dazoxiben hydrochloride	MeSH
4-[2-(1H-Imidazol-1-yl)ethoxy]benzoate	Generator

Chemical Formula

C₁₂H₁₂N₂O₃

Average Molecular Weight

232.2353

Monoisotopic Molecular Weight

232.08479226

IUPAC Name

4-[2-(1H-imidazol-1-yl)ethoxy]benzoic acid

Traditional Name

dazoxiben

CAS Registry Number

Not Available

SMILES

OC(=O)C1=CC=C(OCCN2C=CN=C2)C=C1

InChI Identifier

InChI=1S/C12H12N2O3/c15-12(16)10-1-3-11(4-2-10)17-8-7-14-6-5-13-9-14/h1-6,9H,7-8H2,(H,15,16)

InChI Key

XQGZSYKGWHUSDH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acids

Alternative Parents

Substituents

Benzoic acid
Phenoxy compound
Benzoyl
Phenol ether
Imidazolyl carboxylic acid derivative
Alkyl aryl ether
N-substituted imidazole
Azole
Heteroaromatic compound
Imidazole
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen 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)

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	1.44	ALOGPS
logP	0.51	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	4.36	ChemAxon
pKa (Strongest Basic)	6.77	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	64.35 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	61.72 m³·mol⁻¹	ChemAxon
Polarizability	23.35 Å³	ChemAxon
Number of Rings	2	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]+	147.906	30932474
DeepCCS	[M-H]-	145.511	30932474
DeepCCS	[M-2H]-	178.733	30932474
DeepCCS	[M+Na]+	153.819	30932474
AllCCS	[M+H]+	152.6	32859911
AllCCS	[M+H-H2O]+	148.6	32859911
AllCCS	[M+NH4]+	156.3	32859911
AllCCS	[M+Na]+	157.3	32859911
AllCCS	[M-H]-	154.8	32859911
AllCCS	[M+Na-2H]-	154.8	32859911
AllCCS	[M+HCOO]-	154.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dazoxiben	OC(=O)C1=CC=C(OCCN2C=CN=C2)C=C1	3443.8	Standard polar	33892256
Dazoxiben	OC(=O)C1=CC=C(OCCN2C=CN=C2)C=C1	2275.0	Standard non polar	33892256
Dazoxiben	OC(=O)C1=CC=C(OCCN2C=CN=C2)C=C1	2340.8	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 - Dazoxiben GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9630000000-3d8e3370ce0238fa4fc1	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dazoxiben GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dazoxiben GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dazoxiben GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	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 - Dazoxiben 10V, Positive-QTOF	splash10-00lr-1290000000-24c4899ba3ec80572c78	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dazoxiben 20V, Positive-QTOF	splash10-014j-9430000000-d3d5981057adddba80ac	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dazoxiben 40V, Positive-QTOF	splash10-014i-9200000000-9af20312ba174aad37a5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dazoxiben 10V, Negative-QTOF	splash10-001r-4590000000-d1ae12ad201526dd224e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dazoxiben 20V, Negative-QTOF	splash10-00kr-9840000000-c7deb1260e8473e376d4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dazoxiben 40V, Negative-QTOF	splash10-00kf-9200000000-53b9f9cefa8f81e4ba7a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dazoxiben 10V, Positive-QTOF	splash10-001i-1090000000-4ffcf675bf0845fa6f40	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dazoxiben 20V, Positive-QTOF	splash10-0002-9030000000-f3803d9ae00d28242d47	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dazoxiben 40V, Positive-QTOF	splash10-01ba-9700000000-cff136f1dc60ad5d6e5e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dazoxiben 10V, Negative-QTOF	splash10-001i-1290000000-37908f3447a49e91990b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dazoxiben 20V, Negative-QTOF	splash10-0006-9200000000-da525d3b1d5d06f9a775	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dazoxiben 40V, Negative-QTOF	splash10-0006-9200000000-404dee8eff5574fb7569	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

DB03052

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

Dazoxiben

METLIN ID

Not Available

PubChem Compound

53001

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 Dazoxiben (HMDB0250886)

MOL for HMDB0250886 (Dazoxiben)

3D MOL for HMDB0250886 (Dazoxiben)

3D SDF for HMDB0250886 (Dazoxiben)

3D-SDF for HMDB0250886 (Dazoxiben)

PDB for HMDB0250886 (Dazoxiben)

3D PDB for HMDB0250886 (Dazoxiben)

SMILES for HMDB0250886 (Dazoxiben)

INCHI for HMDB0250886 (Dazoxiben)

Structure for HMDB0250886 (Dazoxiben)

3D Structure for HMDB0250886 (Dazoxiben)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra