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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:45:26 UTC

Update Date

2022-03-07 02:53:07 UTC

HMDB ID

HMDB0031782

Secondary Accession Numbers

HMDB31782

Metabolite Identification

Common Name

Ethiofencarb

Description

Ethiofencarb, also known as croneton or arylmate, 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 a significant number of articles have been published on Ethiofencarb.

Structure

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

HMDB0031782
     RDKit          3D
Ethiofencarb
 30 30  0  0  0  0  0  0  0  0999 V2000
    5.5301   -0.1410   -0.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1533   -0.7080   -0.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8882    0.5745   -0.4172 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2779   -0.2033   -0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2076    0.8221   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5141    2.1610   -0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4944    3.0864    0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7940    2.6533    0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0942    1.3103    0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1092    0.3686    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2932   -0.9967    0.0803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5498   -1.5273    0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8870   -2.5207    1.1592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4620   -1.0773   -0.5528 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8005   -1.6074   -0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2634   -0.8923   -0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6530    0.8378   -0.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7264    0.0316   -1.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1602   -1.4221    0.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9069   -1.2685   -1.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193   -0.8371    0.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0281   -0.8970   -1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5467    2.4449   -0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2337    4.1482    0.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5544    3.4321    0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1138    1.0312    0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3265   -3.3821    1.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5855   -0.8799   -0.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8423   -2.5078   -1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9346   -2.0335    0.6000 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 10  5  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  4 21  1  0
  4 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
 13 27  1  0
 15 28  1  0
 15 29  1  0
 15 30  1  0
M  END


  Mrv1652305271900112D          

 15 15  0  0  0  0            999 V2000
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    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
    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   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
    0.0000    0.8250    0.0000 C   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
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  9  6  2  0  0  0  0
  9  8  1  0  0  0  0
 10  7  2  0  0  0  0
 10  9  1  0  0  0  0
 12  2  1  4  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15  3  1  0  0  0  0
 15  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031782

> <DATABASE_NAME>
hmdb

> <SMILES>
CCSCC1=CC=CC=C1OC(O)=NC

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO2S/c1-3-15-8-9-6-4-5-7-10(9)14-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13)

> <INCHI_KEY>
HEZNVIYQEUHLNI-UHFFFAOYSA-N

> <FORMULA>
C11H15NO2S

> <MOLECULAR_WEIGHT>
225.307

> <EXACT_MASS>
225.082349419

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
23.961340225756494

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{2-[(ethylsulfanyl)methyl]phenoxy}-N-methylmethanimidic acid

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
3.127239496270356

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.045723846073038

> <JCHEM_PKA_STRONGEST_BASIC>
2.4645064885951222

> <JCHEM_POLAR_SURFACE_AREA>
41.82000000000001

> <JCHEM_REFRACTIVITY>
63.5788

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-2-[(ethylsulfanyl)methyl]phenoxy-N-methylmethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031782
     RDKit          3D
Ethiofencarb
 30 30  0  0  0  0  0  0  0  0999 V2000
    5.5301   -0.1410   -0.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1533   -0.7080   -0.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8882    0.5745   -0.4172 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2779   -0.2033   -0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2076    0.8221   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5141    2.1610   -0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4944    3.0864    0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7940    2.6533    0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0942    1.3103    0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1092    0.3686    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2932   -0.9967    0.0803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5498   -1.5273    0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8870   -2.5207    1.1592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4620   -1.0773   -0.5528 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8005   -1.6074   -0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2634   -0.8923   -0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6530    0.8378   -0.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7264    0.0316   -1.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1602   -1.4221    0.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9069   -1.2685   -1.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193   -0.8371    0.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0281   -0.8970   -1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5467    2.4449   -0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2337    4.1482    0.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5544    3.4321    0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1138    1.0312    0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3265   -3.3821    1.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5855   -0.8799   -0.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8423   -2.5078   -1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9346   -2.0335    0.6000 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 10  5  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  4 21  1  0
  4 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
 13 27  1  0
 15 28  1  0
 15 29  1  0
 15 30  1  0
M  END

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       0.000   6.160   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   15  S   UNK     0      -2.667   1.540   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2   12                                                            
CONECT    3    1   15                                                       
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    9                                                       
CONECT    7    5   10                                                       
CONECT    8    9   15                                                       
CONECT    9    6    8   10                                                  
CONECT   10    7    9   14                                                  
CONECT   11   12   13   14                                                  
CONECT   12    2   11                                                       
CONECT   13   11                                                            
CONECT   14   10   11                                                       
CONECT   15    3    8                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0031782
HETATM    1  C1  UNL     1       5.530  -0.141  -0.757  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.153  -0.708  -0.594  1.00  0.00           C  
HETATM    3  S1  UNL     1       2.888   0.574  -0.417  1.00  0.00           S  
HETATM    4  C3  UNL     1       1.278  -0.203  -0.228  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.208   0.822  -0.079  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.514   2.161  -0.097  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.494   3.086   0.043  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.794   2.653   0.198  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.094   1.310   0.215  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.109   0.369   0.078  1.00  0.00           C  
HETATM   11  O1  UNL     1      -1.293  -0.997   0.080  1.00  0.00           O  
HETATM   12  C10 UNL     1      -2.550  -1.527   0.224  1.00  0.00           C  
HETATM   13  O2  UNL     1      -2.887  -2.521   1.159  1.00  0.00           O  
HETATM   14  N1  UNL     1      -3.462  -1.077  -0.553  1.00  0.00           N  
HETATM   15  C11 UNL     1      -4.800  -1.607  -0.436  1.00  0.00           C  
HETATM   16  H1  UNL     1       6.263  -0.892  -0.370  1.00  0.00           H  
HETATM   17  H2  UNL     1       5.653   0.838  -0.233  1.00  0.00           H  
HETATM   18  H3  UNL     1       5.726   0.032  -1.841  1.00  0.00           H  
HETATM   19  H4  UNL     1       4.160  -1.422   0.248  1.00  0.00           H  
HETATM   20  H5  UNL     1       3.907  -1.269  -1.530  1.00  0.00           H  
HETATM   21  H6  UNL     1       1.219  -0.837   0.700  1.00  0.00           H  
HETATM   22  H7  UNL     1       1.028  -0.897  -1.060  1.00  0.00           H  
HETATM   23  H8  UNL     1       1.547   2.445  -0.221  1.00  0.00           H  
HETATM   24  H9  UNL     1      -0.234   4.148   0.026  1.00  0.00           H  
HETATM   25  H10 UNL     1      -2.554   3.432   0.305  1.00  0.00           H  
HETATM   26  H11 UNL     1      -3.114   1.031   0.343  1.00  0.00           H  
HETATM   27  H12 UNL     1      -2.327  -3.382   1.166  1.00  0.00           H  
HETATM   28  H13 UNL     1      -5.586  -0.880  -0.660  1.00  0.00           H  
HETATM   29  H14 UNL     1      -4.842  -2.508  -1.106  1.00  0.00           H  
HETATM   30  H15 UNL     1      -4.935  -2.033   0.600  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19   20
CONECT    3    4
CONECT    4    5   21   22
CONECT    5    6    6   10
CONECT    6    7   23
CONECT    7    8    8   24
CONECT    8    9   25
CONECT    9   10   10   26
CONECT   10   11
CONECT   11   12
CONECT   12   13   14   14
CONECT   13   27
CONECT   14   15
CONECT   15   28   29   30
END

HMDB0031782
     RDKit          3D
Ethiofencarb
 30 30  0  0  0  0  0  0  0  0999 V2000
    5.5301   -0.1410   -0.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1533   -0.7080   -0.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8882    0.5745   -0.4172 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2779   -0.2033   -0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2076    0.8221   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5141    2.1610   -0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4944    3.0864    0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7940    2.6533    0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0942    1.3103    0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1092    0.3686    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2932   -0.9967    0.0803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5498   -1.5273    0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8870   -2.5207    1.1592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4620   -1.0773   -0.5528 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8005   -1.6074   -0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2634   -0.8923   -0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6530    0.8378   -0.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7264    0.0316   -1.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1602   -1.4221    0.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9069   -1.2685   -1.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193   -0.8371    0.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0281   -0.8970   -1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5467    2.4449   -0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2337    4.1482    0.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5544    3.4321    0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1138    1.0312    0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3265   -3.3821    1.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5855   -0.8799   -0.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8423   -2.5078   -1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9346   -2.0335    0.6000 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 10  5  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  4 21  1  0
  4 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
 13 27  1  0
 15 28  1  0
 15 29  1  0
 15 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-((Ethylthio)methyl)phenol methylcarbamate	ChEBI
2-((Ethylthio)methyl)phenyl methylcarbamate	ChEBI
alpha-(Ethylthio)-O-tolyl methylcarbamate	ChEBI
alpha-Ethylthio-O-tolyl methylcarbamate	ChEBI
Croneton	ChEBI
2-((Ethylthio)methyl)phenol methylcarbamic acid	Generator
2-((Ethylthio)methyl)phenyl methylcarbamic acid	Generator
a-(Ethylthio)-O-tolyl methylcarbamate	Generator
a-(Ethylthio)-O-tolyl methylcarbamic acid	Generator
alpha-(Ethylthio)-O-tolyl methylcarbamic acid	Generator
Α-(ethylthio)-O-tolyl methylcarbamate	Generator
Α-(ethylthio)-O-tolyl methylcarbamic acid	Generator
a-Ethylthio-O-tolyl methylcarbamate	Generator
a-Ethylthio-O-tolyl methylcarbamic acid	Generator
alpha-Ethylthio-O-tolyl methylcarbamic acid	Generator
Α-ethylthio-O-tolyl methylcarbamate	Generator
Α-ethylthio-O-tolyl methylcarbamic acid	Generator
(2-Ethylthiomethyl-phenyl)-N-methylcarbamate	HMDB
2-(Ethylthiomethyl)phenyl methylcarbamate, 9ci	HMDB
2-Ethyl-mercaptomethyl-phenyl-N-methylcarbamate	HMDB
2-Ethylthiomethylphenyl N-methylcarbamate	HMDB
2-[(Ethylsulfanyl)methyl]phenyl methylcarbamate	HMDB
Arylmate	HMDB
BAY-hox-1901	HMDB
Carbamic acid, methyl-, 2-(ethylthiomethyl)phenyl ester	HMDB
Carbamic acid, methyl-, alpha-(ethylthio)-O-tolyl ester	HMDB
Croneton 500	HMDB
Ethiophencarbe	HMDB
Kronetone	HMDB
N-Methyl-O-(2-ethylthiomethyl) phenylcarbamate	HMDB
Phenol, 2-((ethylthio)methyl)-, methylcarbamate	HMDB
Phenol, 2-((ethylthio)methyl)-, methylcarbamate (9ci)	HMDB
Phenol, 2-[(ethylthio)methyl]-, methylcarbamate	HMDB
Kroneton	HMDB

Chemical Formula

C₁₁H₁₅NO₂S

Average Molecular Weight

225.307

Monoisotopic Molecular Weight

225.082349419

IUPAC Name

1-{2-[(ethylsulfanyl)methyl]phenoxy}-N-methylmethanimidic acid

Traditional Name

1-2-[(ethylsulfanyl)methyl]phenoxy-N-methylmethanimidic acid

CAS Registry Number

29973-13-5

SMILES

CCSCC1=CC=CC=C1OC(O)=NC

InChI Identifier

InChI=1S/C11H15NO2S/c1-3-15-8-9-6-4-5-7-10(9)14-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13)

InChI Key

HEZNVIYQEUHLNI-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
Carbamic acid ester
Carbonic acid derivative
Thioether
Sulfenyl compound
Dialkylthioether
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

carbamate ester (CHEBI:38483 )
Carbamate insecticides (C18649 )

Ontology

Physiological effect

Health effect

Observation

Circulatory system disorder

Vascular disorder

Hypertension (HMDB: HMDB0031782)
Hypotension (HMDB: HMDB0031782)

Blood and lymphatic system disorder

Hypoglycemia (HMDB: HMDB0031782)

Nervous system disorder

Central nervous system disorder

Psychiatric disorder

Mood disorder

Major depressive disorder (HMDB: HMDB0031782)

Neurotic, stress-related, or somatoform disorder

Anxiety (HMDB: HMDB0031782)

Coma (HMDB: HMDB0031782)

Disposition

Biological location

Cellular substructure

Route of exposure

Parenteral

Dermal (HMDB: HMDB0031782)
Inhalation (HMDB: HMDB0031782)

Enteral

Ingestion (HMDB: HMDB0031782)

Source

Endogenous

Endogenous (HMDB: HMDB0031782)

Exogenous

Food

Food (HMDB: HMDB0031782)

Synthetic

Synthetic (HMDB: HMDB0031782)

Exogenous (HMDB: HMDB0031782)

Process

Not Available

Role

Industrial application

Agrochemical (HMDB: HMDB0031782)

Agriculture

Pesticide

Carbamate insecticide (HMDB: HMDB0031782)

Biological role

Modulator

Inhibitor

EC 3.1.1.7 (acetylcholinesterase) inhibitor (HMDB: HMDB0031782)

Environmental role

Environmental contaminant (HMDB: HMDB0031782)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	33.4 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1.82 mg/mL at 20 °C	Not Available
LogP	2.04	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.18 g/L	ALOGPS
logP	2.76	ALOGPS
logP	3.13	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	4.05	ChemAxon
pKa (Strongest Basic)	2.46	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	41.82 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	63.58 m³·mol⁻¹	ChemAxon
Polarizability	23.96 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]+	149.44	31661259
DarkChem	[M-H]-	148.196	31661259
DeepCCS	[M+H]+	149.034	30932474
DeepCCS	[M-H]-	145.541	30932474
DeepCCS	[M-2H]-	182.178	30932474
DeepCCS	[M+Na]+	157.828	30932474
AllCCS	[M+H]+	148.4	32859911
AllCCS	[M+H-H2O]+	144.7	32859911
AllCCS	[M+NH4]+	151.9	32859911
AllCCS	[M+Na]+	152.9	32859911
AllCCS	[M-H]-	151.6	32859911
AllCCS	[M+Na-2H]-	152.2	32859911
AllCCS	[M+HCOO]-	153.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	6.18 minutes	32390414
Predicted by Siyang on May 30, 2022	12.3232 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.28 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1828.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	361.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	139.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	212.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	115.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	549.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	735.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	76.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1094.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	451.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1304.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	317.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	381.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	339.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	263.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	15.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ethiofencarb	CCSCC1=CC=CC=C1OC(O)=NC	2695.9	Standard polar	33892256
Ethiofencarb	CCSCC1=CC=CC=C1OC(O)=NC	1887.9	Standard non polar	33892256
Ethiofencarb	CCSCC1=CC=CC=C1OC(O)=NC	1840.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ethiofencarb,1TMS,isomer #1	CCSCC1=CC=CC=C1OC(=NC)O[Si](C)(C)C	1786.3	Semi standard non polar	33892256
Ethiofencarb,1TBDMS,isomer #1	CCSCC1=CC=CC=C1OC(=NC)O[Si](C)(C)C(C)(C)C	2001.2	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 - Ethiofencarb GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a6r-5900000000-a0e811b07807c20dc226	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethiofencarb GC-MS (1 TMS) - 70eV, Positive	splash10-05d0-9450000000-a60b46f1581a965f9032	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethiofencarb 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ethiofencarb 45V, Positive-QTOF	splash10-0fri-2900000000-bf3fb5f61e7feada8244	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ethiofencarb 30V, Positive-QTOF	splash10-014i-0900000000-88bea6aea0d489c3f2c6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ethiofencarb 75V, Positive-QTOF	splash10-0udi-3900000000-46322dfaf2d53e16a49d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ethiofencarb 15V, Positive-QTOF	splash10-014i-0900000000-29066967c94841f1d9e4	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ethiofencarb 90V, Positive-QTOF	splash10-0udi-4900000000-235640fb18dd10be8316	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ethiofencarb 60V, Positive-QTOF	splash10-0f79-5900000000-1bc801b831d549388ecd	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ethiofencarb 15V, Positive-QTOF	splash10-014i-0900000000-f5a1672c171880c2db04	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethiofencarb 10V, Positive-QTOF	splash10-02di-6930000000-f6673165e1a176b115db	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethiofencarb 20V, Positive-QTOF	splash10-08fr-9600000000-b5a2082ff68df8b1e4e0	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethiofencarb 40V, Positive-QTOF	splash10-0bvi-9200000000-8ab2ca87a079db8a8838	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethiofencarb 10V, Negative-QTOF	splash10-08fr-9310000000-94bc3480b80e35059030	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethiofencarb 20V, Negative-QTOF	splash10-08fr-9300000000-153b9e9dba9bd6921897	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethiofencarb 40V, Negative-QTOF	splash10-0bt9-9200000000-58c7056048f6ab3a59db	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethiofencarb 10V, Positive-QTOF	splash10-056r-0980000000-45a70864a14bdde67c9a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethiofencarb 20V, Positive-QTOF	splash10-0a4i-2900000000-52ac022ae80cc42785d8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethiofencarb 40V, Positive-QTOF	splash10-0006-9200000000-63473c24d7f7238b1d94	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethiofencarb 10V, Negative-QTOF	splash10-08fr-9120000000-130d83cd4bb2f5f4cc67	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethiofencarb 20V, Negative-QTOF	splash10-0bt9-9000000000-7cddd57379173ec27f5c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethiofencarb 40V, Negative-QTOF	splash10-08fr-9000000000-f7b8425c2b01328b6cf9	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

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

FDB008455

KNApSAcK ID

Not Available

Chemspider ID

31991

KEGG Compound ID

C18649

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Ethiofencarb

METLIN ID

Not Available

PubChem Compound

34766

PDB ID

Not Available

ChEBI ID

38483

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Ethiofencarb (HMDB0031782)

MOL for HMDB0031782 (Ethiofencarb)

3D MOL for HMDB0031782 (Ethiofencarb)

3D SDF for HMDB0031782 (Ethiofencarb)

3D-SDF for HMDB0031782 (Ethiofencarb)

PDB for HMDB0031782 (Ethiofencarb)

3D PDB for HMDB0031782 (Ethiofencarb)

SMILES for HMDB0031782 (Ethiofencarb)

INCHI for HMDB0031782 (Ethiofencarb)

Structure for HMDB0031782 (Ethiofencarb)

3D Structure for HMDB0031782 (Ethiofencarb)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra