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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:52:36 UTC

Update Date

2021-09-26 23:04:34 UTC

HMDB ID

HMDB0252151

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ezutromid

Description

Ezutromid belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. Based on a literature review very few articles have been published on Ezutromid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ezutromid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ezutromid 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

HMDB0252151
     RDKit          3D
Ezutromid
 39 42  0  0  0  0  0  0  0  0999 V2000
    7.1571   -0.3319   -1.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7995    0.2013   -1.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1957   -0.5030    0.0381 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.1826   -0.1741    1.1151 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1424   -1.9871   -0.1121 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6174    0.1313    0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4870    1.2711    1.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2341    1.7740    1.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0768    1.1633    1.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2129    1.4193    1.2483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9044    0.5082    0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3584    0.4724    0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1251    1.4258    1.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4988    1.4393    1.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1699    0.4606    0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5518    0.4313    0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2135   -0.5492   -0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4714   -1.5282   -0.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0855   -1.5104   -0.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4302   -0.5170   -0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0534   -0.5017   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0536   -0.3552    0.0356 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2027    0.0295    0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4629   -0.4709    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3096   -1.3896   -1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9658    0.3303   -1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2482   -0.2987   -2.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1036   -0.0280   -2.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8723    1.3035   -1.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3788    1.7581    1.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037    2.6628    2.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5685    2.2036    1.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0222    2.2176    1.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1034    1.2034    0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2963   -0.5505   -0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9688   -2.3141   -1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4986   -2.2678   -1.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4833   -1.2623   -0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5298   -1.3536   -0.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  2  0
  3  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
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 11 22  2  0
 22 23  1  0
 23 24  2  0
 24  6  1  0
 23  9  1  0
 21 12  1  0
 20 15  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  7 30  1  0
  8 31  1  0
 13 32  1  0
 14 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
 21 38  1  0
 24 39  1  0
M  END


  Mrv1652310211603012D          

 24 27  0  0  0  0            999 V2000
   -3.7807   -4.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9557   -4.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5432   -4.0709    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8287   -4.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2577   -3.6584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1307   -3.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5432   -2.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1307   -1.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057   -1.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8932   -2.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057   -3.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0862   -2.4705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537   -1.3144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   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
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 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
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252151

> <DATABASE_NAME>
hmdb

> <SMILES>
CCS(=O)(=O)C1=CC=C2OC(=NC2=C1)C1=CC=C2C=CC=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H15NO3S/c1-2-24(21,22)16-9-10-18-17(12-16)20-19(23-18)15-8-7-13-5-3-4-6-14(13)11-15/h3-12H,2H2,1H3

> <INCHI_KEY>
KSGCNXAZROJSNW-UHFFFAOYSA-N

> <FORMULA>
C19H15NO3S

> <MOLECULAR_WEIGHT>
337.39

> <EXACT_MASS>
337.077264521

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
36.96788720497304

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(ethanesulfonyl)-2-(naphthalen-2-yl)-1,3-benzoxazole

> <ALOGPS_LOGP>
4.07

> <JCHEM_LOGP>
3.683418127333334

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4308956442628435

> <JCHEM_POLAR_SURFACE_AREA>
60.17

> <JCHEM_REFRACTIVITY>
102.94410000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(ethanesulfonyl)-2-(naphthalen-2-yl)-1,3-benzoxazole

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252151
     RDKit          3D
Ezutromid
 39 42  0  0  0  0  0  0  0  0999 V2000
    7.1571   -0.3319   -1.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7995    0.2013   -1.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1957   -0.5030    0.0381 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.1826   -0.1741    1.1151 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1424   -1.9871   -0.1121 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6174    0.1313    0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4870    1.2711    1.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2341    1.7740    1.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0768    1.1633    1.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2129    1.4193    1.2483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9044    0.5082    0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3584    0.4724    0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1251    1.4258    1.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4988    1.4393    1.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1699    0.4606    0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5518    0.4313    0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2135   -0.5492   -0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4714   -1.5282   -0.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0855   -1.5104   -0.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4302   -0.5170   -0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0534   -0.5017   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0536   -0.3552    0.0356 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2027    0.0295    0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4629   -0.4709    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3096   -1.3896   -1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9658    0.3303   -1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2482   -0.2987   -2.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1036   -0.0280   -2.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8723    1.3035   -1.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3788    1.7581    1.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037    2.6628    2.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5685    2.2036    1.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0222    2.2176    1.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1034    1.2034    0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2963   -0.5505   -0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9688   -2.3141   -1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4986   -2.2678   -1.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4833   -1.2623   -0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5298   -1.3536   -0.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  2  0
  3  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
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 11 22  2  0
 22 23  1  0
 23 24  2  0
 24  6  1  0
 23  9  1  0
 21 12  1  0
 20 15  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  7 30  1  0
  8 31  1  0
 13 32  1  0
 14 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
 21 38  1  0
 24 39  1  0
M  END

HEADER    PROTEIN                                 21-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-OCT-16         0                                  
HETATM    1  C   UNK     0      -7.057  -8.933   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.517  -8.933   0.000  0.00  0.00           C+0
HETATM    3  S   UNK     0      -4.747  -7.599   0.000  0.00  0.00           S+0
HETATM    4  O   UNK     0      -3.414  -8.369   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -6.081  -6.829   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.977  -6.265   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.747  -4.932   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.977  -3.598   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.437  -3.598   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.667  -4.932   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.437  -6.265   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -0.161  -4.612   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.407  -2.454   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10    6                                                       
CONECT   12   10   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13    9                                                       
CONECT   15   13   16   24                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18   24                                                  
CONECT   24   23   15                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

COMPND    HMDB0252151
HETATM    1  C1  UNL     1       7.157  -0.332  -1.841  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.799   0.201  -1.476  1.00  0.00           C  
HETATM    3  S1  UNL     1       5.196  -0.503   0.038  1.00  0.00           S  
HETATM    4  O1  UNL     1       6.183  -0.174   1.115  1.00  0.00           O  
HETATM    5  O2  UNL     1       5.142  -1.987  -0.112  1.00  0.00           O  
HETATM    6  C3  UNL     1       3.617   0.131   0.441  1.00  0.00           C  
HETATM    7  C4  UNL     1       3.487   1.271   1.220  1.00  0.00           C  
HETATM    8  C5  UNL     1       2.234   1.774   1.540  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.077   1.163   1.098  1.00  0.00           C  
HETATM   10  O3  UNL     1      -0.213   1.419   1.248  1.00  0.00           O  
HETATM   11  C7  UNL     1      -0.904   0.508   0.610  1.00  0.00           C  
HETATM   12  C8  UNL     1      -2.358   0.472   0.557  1.00  0.00           C  
HETATM   13  C9  UNL     1      -3.125   1.426   1.195  1.00  0.00           C  
HETATM   14  C10 UNL     1      -4.499   1.439   1.177  1.00  0.00           C  
HETATM   15  C11 UNL     1      -5.170   0.461   0.493  1.00  0.00           C  
HETATM   16  C12 UNL     1      -6.552   0.431   0.446  1.00  0.00           C  
HETATM   17  C13 UNL     1      -7.214  -0.549  -0.239  1.00  0.00           C  
HETATM   18  C14 UNL     1      -6.471  -1.528  -0.895  1.00  0.00           C  
HETATM   19  C15 UNL     1      -5.085  -1.510  -0.855  1.00  0.00           C  
HETATM   20  C16 UNL     1      -4.430  -0.517  -0.162  1.00  0.00           C  
HETATM   21  C17 UNL     1      -3.053  -0.502  -0.124  1.00  0.00           C  
HETATM   22  N1  UNL     1      -0.054  -0.355   0.036  1.00  0.00           N  
HETATM   23  C18 UNL     1       1.203   0.029   0.324  1.00  0.00           C  
HETATM   24  C19 UNL     1       2.463  -0.471   0.006  1.00  0.00           C  
HETATM   25  H1  UNL     1       7.310  -1.390  -1.541  1.00  0.00           H  
HETATM   26  H2  UNL     1       7.966   0.330  -1.453  1.00  0.00           H  
HETATM   27  H3  UNL     1       7.248  -0.299  -2.946  1.00  0.00           H  
HETATM   28  H4  UNL     1       5.104  -0.028  -2.304  1.00  0.00           H  
HETATM   29  H5  UNL     1       5.872   1.303  -1.420  1.00  0.00           H  
HETATM   30  H6  UNL     1       4.379   1.758   1.571  1.00  0.00           H  
HETATM   31  H7  UNL     1       2.104   2.663   2.146  1.00  0.00           H  
HETATM   32  H8  UNL     1      -2.568   2.204   1.739  1.00  0.00           H  
HETATM   33  H9  UNL     1      -5.022   2.218   1.700  1.00  0.00           H  
HETATM   34  H10 UNL     1      -7.103   1.203   0.964  1.00  0.00           H  
HETATM   35  H11 UNL     1      -8.296  -0.551  -0.261  1.00  0.00           H  
HETATM   36  H12 UNL     1      -6.969  -2.314  -1.443  1.00  0.00           H  
HETATM   37  H13 UNL     1      -4.499  -2.268  -1.363  1.00  0.00           H  
HETATM   38  H14 UNL     1      -2.483  -1.262  -0.634  1.00  0.00           H  
HETATM   39  H15 UNL     1       2.530  -1.354  -0.597  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4    4    5    5
CONECT    3    6
CONECT    6    7    7   24
CONECT    7    8   30
CONECT    8    9    9   31
CONECT    9   10   23
CONECT   10   11
CONECT   11   12   22   22
CONECT   12   13   13   21
CONECT   13   14   32
CONECT   14   15   15   33
CONECT   15   16   20
CONECT   16   17   17   34
CONECT   17   18   35
CONECT   18   19   19   36
CONECT   19   20   37
CONECT   20   21   21
CONECT   21   38
CONECT   22   23
CONECT   23   24   24
CONECT   24   39
END

HMDB0252151
     RDKit          3D
Ezutromid
 39 42  0  0  0  0  0  0  0  0999 V2000
    7.1571   -0.3319   -1.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7995    0.2013   -1.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1957   -0.5030    0.0381 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.1826   -0.1741    1.1151 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1424   -1.9871   -0.1121 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6174    0.1313    0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4870    1.2711    1.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2341    1.7740    1.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0768    1.1633    1.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2129    1.4193    1.2483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9044    0.5082    0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3584    0.4724    0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1251    1.4258    1.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4988    1.4393    1.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1699    0.4606    0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5518    0.4313    0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2135   -0.5492   -0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4714   -1.5282   -0.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0855   -1.5104   -0.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4302   -0.5170   -0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0534   -0.5017   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0536   -0.3552    0.0356 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2027    0.0295    0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4629   -0.4709    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3096   -1.3896   -1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9658    0.3303   -1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2482   -0.2987   -2.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1036   -0.0280   -2.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8723    1.3035   -1.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3788    1.7581    1.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037    2.6628    2.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5685    2.2036    1.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0222    2.2176    1.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1034    1.2034    0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2963   -0.5505   -0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9688   -2.3141   -1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4986   -2.2678   -1.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4833   -1.2623   -0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5298   -1.3536   -0.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  2  0
  3  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
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 11 22  2  0
 22 23  1  0
 23 24  2  0
 24  6  1  0
 23  9  1  0
 21 12  1  0
 20 15  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  7 30  1  0
  8 31  1  0
 13 32  1  0
 14 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
 21 38  1  0
 24 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-(Ethylsulfonyl)-2-(naphthalen-2-yl)benzo(D)oxazole	MeSH
5-Ethylsulfonyl-nbo	MeSH
5-(Ethylsulfonyl)-2-(naphthalene-2-yl)benzo(D)oxazole	MeSH
SMT C1100	MeSH
5-(Ethanesulphonyl)-2-(naphthalen-2-yl)-1,3-benzoxazole	Generator

Chemical Formula

C₁₉H₁₅NO₃S

Average Molecular Weight

337.39

Monoisotopic Molecular Weight

337.077264521

IUPAC Name

5-(ethanesulfonyl)-2-(naphthalen-2-yl)-1,3-benzoxazole

Traditional Name

5-(ethanesulfonyl)-2-(naphthalen-2-yl)-1,3-benzoxazole

CAS Registry Number

Not Available

SMILES

CCS(=O)(=O)C1=CC=C2OC(=NC2=C1)C1=CC=C2C=CC=CC2=C1

InChI Identifier

InChI=1S/C19H15NO3S/c1-2-24(21,22)16-9-10-18-17(12-16)20-19(23-18)15-8-7-13-5-3-4-6-14(13)11-15/h3-12H,2H2,1H3

InChI Key

KSGCNXAZROJSNW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Not Available

Direct Parent

Naphthalenes

Alternative Parents

Substituents

Naphthalene
Benzoxazole
Azole
Oxazole
Sulfone
Sulfonyl
Heteroaromatic compound
Azacycle
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Organic nitrogen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen 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)

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	4.07	ALOGPS
logP	3.68	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	60.17 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	102.94 m³·mol⁻¹	ChemAxon
Polarizability	36.97 Å³	ChemAxon
Number of Rings	4	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]+	175.483	30932474
DeepCCS	[M-H]-	173.125	30932474
DeepCCS	[M-2H]-	207.239	30932474
DeepCCS	[M+Na]+	182.466	30932474
AllCCS	[M+H]+	178.6	32859911
AllCCS	[M+H-H2O]+	175.5	32859911
AllCCS	[M+NH4]+	181.5	32859911
AllCCS	[M+Na]+	182.4	32859911
AllCCS	[M-H]-	178.0	32859911
AllCCS	[M+Na-2H]-	177.0	32859911
AllCCS	[M+HCOO]-	176.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ezutromid	CCS(=O)(=O)C1=CC=C2OC(=NC2=C1)C1=CC=C2C=CC=CC2=C1	5067.1	Standard polar	33892256
Ezutromid	CCS(=O)(=O)C1=CC=C2OC(=NC2=C1)C1=CC=C2C=CC=CC2=C1	3184.6	Standard non polar	33892256
Ezutromid	CCS(=O)(=O)C1=CC=C2OC(=NC2=C1)C1=CC=C2C=CC=CC2=C1	3327.2	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 - Ezutromid GC-MS (Non-derivatized) - 70eV, Positive	splash10-05di-7569000000-228c1e82b8ef9098de34	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ezutromid 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 - Ezutromid 10V, Positive-QTOF	splash10-000i-1009000000-9a83ba6c5fa3a08e46e1	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ezutromid 20V, Positive-QTOF	splash10-000l-2149000000-aceac1eaf8f34c679425	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ezutromid 40V, Positive-QTOF	splash10-00kf-2951000000-675ebd2ba11099255ef8	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ezutromid 10V, Negative-QTOF	splash10-000i-0009000000-7834dd7bad4ae7df717f	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ezutromid 20V, Negative-QTOF	splash10-0a4i-1019000000-dd96dfa17875766bf0d1	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ezutromid 40V, Negative-QTOF	splash10-01r6-9461000000-540594f936515766a32f	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ezutromid 10V, Positive-QTOF	splash10-000i-0009000000-2bac9195c69326ce3772	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ezutromid 20V, Positive-QTOF	splash10-000i-0009000000-828635eef1a48e8add97	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ezutromid 40V, Positive-QTOF	splash10-0005-0794000000-4974b91d73cab17cd82c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ezutromid 10V, Negative-QTOF	splash10-000i-0009000000-f5f5d9cd9cf2af130f8e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ezutromid 20V, Negative-QTOF	splash10-000i-0029000000-f1766dd4c9a751f5da84	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ezutromid 40V, Negative-QTOF	splash10-0006-4944000000-8092f76fb08562c3b716	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

DB12888

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26344547

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Ezutromid

METLIN ID

Not Available

PubChem Compound

25109292

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 Ezutromid (HMDB0252151)

MOL for HMDB0252151 (Ezutromid)

3D MOL for HMDB0252151 (Ezutromid)

3D SDF for HMDB0252151 (Ezutromid)

3D-SDF for HMDB0252151 (Ezutromid)

PDB for HMDB0252151 (Ezutromid)

3D PDB for HMDB0252151 (Ezutromid)

SMILES for HMDB0252151 (Ezutromid)

INCHI for HMDB0252151 (Ezutromid)

Structure for HMDB0252151 (Ezutromid)

3D Structure for HMDB0252151 (Ezutromid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra