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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:49:18 UTC

Update Date

2022-03-07 02:56:32 UTC

HMDB ID

HMDB0040288

Secondary Accession Numbers

HMDB40288

Metabolite Identification

Common Name

2-(Ethylsulfonylmethyl)phenyl methylcarbamate

Description

2-(Ethylsulfonylmethyl)phenyl methylcarbamate belongs to the class of organic compounds known as phenyl methylcarbamates. These are aromatic compounds containing a methylcarbamic acid esterified with a phenyl group. Based on a literature review very few articles have been published on 2-(Ethylsulfonylmethyl)phenyl methylcarbamate.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0040288
     RDKit          3D
2-(Ethylsulfonylmethyl)phenyl methylcarbamate
 32 32  0  0  0  0  0  0  0  0999 V2000
    4.4269   -1.6412   -0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1952   -1.2156    0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4782    0.2889   -0.2450 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.1980    0.0301   -1.7246 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4367    1.3939   -0.1233 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9294    0.4910    0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0722    1.5174   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2998    2.8588   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7047    3.6760   -0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8950    3.1962   -1.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1147    1.7711   -1.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1366    0.9923   -0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2359   -0.4403   -0.4745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3577   -1.0328   -0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3308   -0.1724    0.2895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5887   -2.4035    0.0929 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8493   -2.8978    0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1423   -2.3657   -1.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0729   -2.2043    0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9739   -0.8241   -0.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3331   -0.9744    1.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3749   -1.9833    0.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4857   -0.4282    0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2776    0.9723    1.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085    3.3424    0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5306    4.7844   -0.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6903    3.7980   -1.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0160    1.4121   -1.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8330   -3.0496   -0.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4400   -3.5065   -0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5216   -1.9727    0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6605   -3.4126    1.5891 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  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  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 12  7  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  6 23  1  0
  6 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 16 29  1  0
 17 30  1  0
 17 31  1  0
 17 32  1  0
M  END


  Mrv0541 08271307372D          

 17 17  0  0  0  0            999 V2000
    1.6113    1.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113    1.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1824    0.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1824   -0.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8968   -0.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8968   -1.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1824   -2.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5321   -1.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5321   -0.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2466   -0.5410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9610   -0.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9610   -1.7785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6755   -0.5410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3900   -0.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4843    1.4109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8968    0.6965    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3093   -0.0180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040288

> <DATABASE_NAME>
hmdb

> <SMILES>
CCS(=O)(=O)CC1=C(OC(=O)NC)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO4S/c1-3-17(14,15)8-9-6-4-5-7-10(9)16-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13)

> <INCHI_KEY>
IOPTXXRNXCPJGO-UHFFFAOYSA-N

> <FORMULA>
C11H15NO4S

> <MOLECULAR_WEIGHT>
257.306

> <EXACT_MASS>
257.072178663

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
25.70906545268035

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(ethanesulfonyl)methyl]phenyl N-methylcarbamate

> <ALOGPS_LOGP>
1.15

> <JCHEM_LOGP>
0.5820792703333337

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.45174277616131

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.77049532858096

> <JCHEM_POLAR_SURFACE_AREA>
72.47

> <JCHEM_REFRACTIVITY>
64.434

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(ethanesulfonyl)methyl]phenyl N-methylcarbamate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040288
     RDKit          3D
2-(Ethylsulfonylmethyl)phenyl methylcarbamate
 32 32  0  0  0  0  0  0  0  0999 V2000
    4.4269   -1.6412   -0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1952   -1.2156    0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4782    0.2889   -0.2450 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.1980    0.0301   -1.7246 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4367    1.3939   -0.1233 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9294    0.4910    0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0722    1.5174   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2998    2.8588   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7047    3.6760   -0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8950    3.1962   -1.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1147    1.7711   -1.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1366    0.9923   -0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2359   -0.4403   -0.4745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3577   -1.0328   -0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3308   -0.1724    0.2895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5887   -2.4035    0.0929 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8493   -2.8978    0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1423   -2.3657   -1.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0729   -2.2043    0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9739   -0.8241   -0.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3331   -0.9744    1.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3749   -1.9833    0.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4857   -0.4282    0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2776    0.9723    1.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085    3.3424    0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5306    4.7844   -0.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6903    3.7980   -1.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0160    1.4121   -1.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8330   -3.0496   -0.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4400   -3.5065   -0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5216   -1.9727    0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6605   -3.4126    1.5891 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  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  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 12  7  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  6 23  1  0
  6 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 16 29  1  0
 17 30  1  0
 17 31  1  0
 17 32  1  0
M  END

HEADER    PROTEIN                                 27-AUG-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-AUG-13         0                                  
HETATM    1  C   UNK     0       3.008   3.610   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.008   2.070   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.340   0.530   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.340  -1.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.674  -1.780   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.674  -3.320   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.340  -4.090   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.993  -3.320   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.993  -1.780   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.327  -1.010   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.661  -1.780   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.661  -3.320   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      -4.994  -1.010   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -6.328  -1.780   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.904   2.634   0.000  0.00  0.00           O+0
HETATM   16  S   UNK     0       1.674   1.300   0.000  0.00  0.00           S+0
HETATM   17  O   UNK     0       2.444  -0.034   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1   16                                                       
CONECT    3    4   16                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    4    8   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13                                                            
CONECT   15   16                                                            
CONECT   16    2    3   15   17                                             
CONECT   17   16                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

COMPND    HMDB0040288
HETATM    1  C1  UNL     1       4.427  -1.641  -0.230  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.195  -1.216   0.475  1.00  0.00           C  
HETATM    3  S1  UNL     1       2.478   0.289  -0.245  1.00  0.00           S  
HETATM    4  O1  UNL     1       2.198   0.030  -1.725  1.00  0.00           O  
HETATM    5  O2  UNL     1       3.437   1.394  -0.123  1.00  0.00           O  
HETATM    6  C3  UNL     1       0.929   0.491   0.563  1.00  0.00           C  
HETATM    7  C4  UNL     1       0.072   1.517  -0.043  1.00  0.00           C  
HETATM    8  C5  UNL     1       0.300   2.859  -0.052  1.00  0.00           C  
HETATM    9  C6  UNL     1      -0.705   3.676  -0.565  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.895   3.196  -1.046  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.115   1.771  -1.023  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.137   0.992  -0.533  1.00  0.00           C  
HETATM   13  O3  UNL     1      -1.236  -0.440  -0.474  1.00  0.00           O  
HETATM   14  C10 UNL     1      -2.358  -1.033  -0.035  1.00  0.00           C  
HETATM   15  O4  UNL     1      -3.331  -0.172   0.290  1.00  0.00           O  
HETATM   16  N1  UNL     1      -2.589  -2.403   0.093  1.00  0.00           N  
HETATM   17  C11 UNL     1      -3.849  -2.898   0.626  1.00  0.00           C  
HETATM   18  H1  UNL     1       4.142  -2.366  -1.062  1.00  0.00           H  
HETATM   19  H2  UNL     1       5.073  -2.204   0.491  1.00  0.00           H  
HETATM   20  H3  UNL     1       4.974  -0.824  -0.737  1.00  0.00           H  
HETATM   21  H4  UNL     1       3.333  -0.974   1.550  1.00  0.00           H  
HETATM   22  H5  UNL     1       2.375  -1.983   0.430  1.00  0.00           H  
HETATM   23  H6  UNL     1       0.486  -0.428   0.924  1.00  0.00           H  
HETATM   24  H7  UNL     1       1.278   0.972   1.600  1.00  0.00           H  
HETATM   25  H8  UNL     1       1.209   3.342   0.297  1.00  0.00           H  
HETATM   26  H9  UNL     1      -0.531   4.784  -0.547  1.00  0.00           H  
HETATM   27  H10 UNL     1      -2.690   3.798  -1.447  1.00  0.00           H  
HETATM   28  H11 UNL     1      -3.016   1.412  -1.437  1.00  0.00           H  
HETATM   29  H12 UNL     1      -1.833  -3.050  -0.222  1.00  0.00           H  
HETATM   30  H13 UNL     1      -4.440  -3.506  -0.068  1.00  0.00           H  
HETATM   31  H14 UNL     1      -4.522  -1.973   0.889  1.00  0.00           H  
HETATM   32  H15 UNL     1      -3.660  -3.413   1.589  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   21   22
CONECT    3    4    4    5    5
CONECT    3    6
CONECT    6    7   23   24
CONECT    7    8    8   12
CONECT    8    9   25
CONECT    9   10   10   26
CONECT   10   11   27
CONECT   11   12   12   28
CONECT   12   13
CONECT   13   14
CONECT   14   15   15   16
CONECT   16   17   29
CONECT   17   30   31   32
END

HMDB0040288
     RDKit          3D
2-(Ethylsulfonylmethyl)phenyl methylcarbamate
 32 32  0  0  0  0  0  0  0  0999 V2000
    4.4269   -1.6412   -0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1952   -1.2156    0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4782    0.2889   -0.2450 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.1980    0.0301   -1.7246 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4367    1.3939   -0.1233 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9294    0.4910    0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0722    1.5174   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2998    2.8588   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7047    3.6760   -0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8950    3.1962   -1.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1147    1.7711   -1.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1366    0.9923   -0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2359   -0.4403   -0.4745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3577   -1.0328   -0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3308   -0.1724    0.2895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5887   -2.4035    0.0929 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8493   -2.8978    0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1423   -2.3657   -1.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0729   -2.2043    0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9739   -0.8241   -0.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3331   -0.9744    1.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3749   -1.9833    0.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4857   -0.4282    0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2776    0.9723    1.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085    3.3424    0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5306    4.7844   -0.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6903    3.7980   -1.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0160    1.4121   -1.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8330   -3.0496   -0.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4400   -3.5065   -0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5216   -1.9727    0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6605   -3.4126    1.5891 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  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  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 12  7  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  6 23  1  0
  6 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 16 29  1  0
 17 30  1  0
 17 31  1  0
 17 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(Ethylsulfonylmethyl)phenyl methylcarbamic acid	Generator
2-(Ethylsulphonylmethyl)phenyl methylcarbamate	Generator
2-(Ethylsulphonylmethyl)phenyl methylcarbamic acid	Generator
2-((Ethylsulfonyl)methyl)phenol methylcarbamate	HMDB
Croneton sulfone	HMDB
Ethiofencarb-sulfone	HMDB
Phenol, 2-((ethylsulfonyl)methyl)-, methylcarbamate	HMDB
1-{2-[(ethanesulfonyl)methyl]phenoxy}-N-methylmethanimidate	Generator
1-{2-[(ethanesulphonyl)methyl]phenoxy}-N-methylmethanimidate	Generator
1-{2-[(ethanesulphonyl)methyl]phenoxy}-N-methylmethanimidic acid	Generator

Chemical Formula

C₁₁H₁₅NO₄S

Average Molecular Weight

257.306

Monoisotopic Molecular Weight

257.072178663

IUPAC Name

2-[(ethanesulfonyl)methyl]phenyl N-methylcarbamate

Traditional Name

2-[(ethanesulfonyl)methyl]phenyl N-methylcarbamate

CAS Registry Number

53380-23-7

SMILES

CCS(=O)(=O)CC1=C(OC(=O)NC)C=CC=C1

InChI Identifier

InChI=1S/C11H15NO4S/c1-3-17(14,15)8-9-6-4-5-7-10(9)16-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13)

InChI Key

IOPTXXRNXCPJGO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenyl methylcarbamates. These are aromatic compounds containing a methylcarbamic acid esterified with a phenyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenyl methylcarbamates

Direct Parent

Phenyl methylcarbamates

Alternative Parents

Substituents

Phenyl methylcarbamate
Phenoxy compound
Sulfone
Sulfonyl
Carbamic acid ester
Carbonic acid derivative
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040288)
Cytoplasm (HMDB: HMDB0040288)

Cytoplasm (HMDB: HMDB0040288)
Extracellular (HMDB: HMDB0040288)

Source

Exogenous

Food

Food (HMDB: HMDB0040288)

Not Available

Nutrient (HMDB: HMDB0040288)

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
Water Solubility	0.69 g/L	ALOGPS
logP	1.15	ALOGPS
logP	0.58	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	14.77	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.47 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	64.43 m³·mol⁻¹	ChemAxon
Polarizability	25.71 Å³	ChemAxon
Number of Rings	1	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
DarkChem	[M+H]+	157.549	31661259
DarkChem	[M-H]-	155.766	31661259
DeepCCS	[M+H]+	155.111	30932474
DeepCCS	[M-H]-	152.753	30932474
DeepCCS	[M-2H]-	185.639	30932474
DeepCCS	[M+Na]+	161.205	30932474
AllCCS	[M+H]+	156.7	32859911
AllCCS	[M+H-H2O]+	153.2	32859911
AllCCS	[M+NH4]+	160.0	32859911
AllCCS	[M+Na]+	161.0	32859911
AllCCS	[M-H]-	155.7	32859911
AllCCS	[M+Na-2H]-	156.1	32859911
AllCCS	[M+HCOO]-	156.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-(Ethylsulfonylmethyl)phenyl methylcarbamate	CCS(=O)(=O)CC1=C(OC(=O)NC)C=CC=C1	3701.9	Standard polar	33892256
2-(Ethylsulfonylmethyl)phenyl methylcarbamate	CCS(=O)(=O)CC1=C(OC(=O)NC)C=CC=C1	2081.5	Standard non polar	33892256
2-(Ethylsulfonylmethyl)phenyl methylcarbamate	CCS(=O)(=O)CC1=C(OC(=O)NC)C=CC=C1	2181.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-(Ethylsulfonylmethyl)phenyl methylcarbamate,1TMS,isomer #1	CCS(=O)(=O)CC1=CC=CC=C1OC(=O)N(C)[Si](C)(C)C	2084.2	Semi standard non polar	33892256
2-(Ethylsulfonylmethyl)phenyl methylcarbamate,1TMS,isomer #1	CCS(=O)(=O)CC1=CC=CC=C1OC(=O)N(C)[Si](C)(C)C	2228.5	Standard non polar	33892256
2-(Ethylsulfonylmethyl)phenyl methylcarbamate,1TBDMS,isomer #1	CCS(=O)(=O)CC1=CC=CC=C1OC(=O)N(C)[Si](C)(C)C(C)(C)C	2332.9	Semi standard non polar	33892256
2-(Ethylsulfonylmethyl)phenyl methylcarbamate,1TBDMS,isomer #1	CCS(=O)(=O)CC1=CC=CC=C1OC(=O)N(C)[Si](C)(C)C(C)(C)C	2472.8	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-(Ethylsulfonylmethyl)phenyl methylcarbamate GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-3900000000-348c1b06c29c4be86add	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(Ethylsulfonylmethyl)phenyl methylcarbamate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(Ethylsulfonylmethyl)phenyl methylcarbamate 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-(Ethylsulfonylmethyl)phenyl methylcarbamate 10V, Positive-QTOF	splash10-0pb9-4190000000-2d32c813ecb161dcb8b3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Ethylsulfonylmethyl)phenyl methylcarbamate 20V, Positive-QTOF	splash10-0a4i-7930000000-91b6e972459077c303a3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Ethylsulfonylmethyl)phenyl methylcarbamate 40V, Positive-QTOF	splash10-0a4l-9600000000-1127683ad878f53cf4e0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Ethylsulfonylmethyl)phenyl methylcarbamate 10V, Negative-QTOF	splash10-0a4i-9240000000-f1567edf8bf07d2cd002	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Ethylsulfonylmethyl)phenyl methylcarbamate 20V, Negative-QTOF	splash10-0a4l-9220000000-913413c6505ebd595eb3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Ethylsulfonylmethyl)phenyl methylcarbamate 40V, Negative-QTOF	splash10-052f-9200000000-01a9207552e78e3ad5b7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Ethylsulfonylmethyl)phenyl methylcarbamate 10V, Positive-QTOF	splash10-0a4i-0490000000-ccdbd86c63b4ad3c972e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Ethylsulfonylmethyl)phenyl methylcarbamate 20V, Positive-QTOF	splash10-0a4i-2930000000-b51889c13d149b9d2564	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Ethylsulfonylmethyl)phenyl methylcarbamate 40V, Positive-QTOF	splash10-066u-9100000000-9bf74c058d154127605c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Ethylsulfonylmethyl)phenyl methylcarbamate 10V, Negative-QTOF	splash10-052e-6930000000-118caff35594645aefa2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Ethylsulfonylmethyl)phenyl methylcarbamate 20V, Negative-QTOF	splash10-01ox-9200000000-b8281c98c7c5a796823f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Ethylsulfonylmethyl)phenyl methylcarbamate 40V, Negative-QTOF	splash10-0006-9100000000-3e34e2e0976091a25d61	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB020009

KNApSAcK ID

Not Available

Chemspider ID

106713

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

119490

PDB ID

Not Available

ChEBI ID

174373

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

Al-Samarraie MS, Karinen R, Rognum T, Hasvold I, Opdal Stokke M, Christophersen AS: Lethal poisoning with ethiofencarb and ethanol. J Anal Toxicol. 2009 Sep;33(7):389-92. [PubMed:19796510 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2-(Ethylsulfonylmethyl)phenyl methylcarbamate (HMDB0040288)

MOL for HMDB0040288 (2-(Ethylsulfonylmethyl)phenyl methylcarbamate)

3D MOL for HMDB0040288 (2-(Ethylsulfonylmethyl)phenyl methylcarbamate)

3D SDF for HMDB0040288 (2-(Ethylsulfonylmethyl)phenyl methylcarbamate)

3D-SDF for HMDB0040288 (2-(Ethylsulfonylmethyl)phenyl methylcarbamate)

PDB for HMDB0040288 (2-(Ethylsulfonylmethyl)phenyl methylcarbamate)

3D PDB for HMDB0040288 (2-(Ethylsulfonylmethyl)phenyl methylcarbamate)

SMILES for HMDB0040288 (2-(Ethylsulfonylmethyl)phenyl methylcarbamate)

INCHI for HMDB0040288 (2-(Ethylsulfonylmethyl)phenyl methylcarbamate)

Structure for HMDB0040288 (2-(Ethylsulfonylmethyl)phenyl methylcarbamate)

3D Structure for HMDB0040288 (2-(Ethylsulfonylmethyl)phenyl methylcarbamate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra