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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:03:18 UTC

Update Date

2021-09-26 23:04:38 UTC

HMDB ID

HMDB0252205

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Fenobucarb

Description

Fenobucarb, also known as BPMC, 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 small amount of articles have been published on Fenobucarb. This compound has been identified in human blood as reported by (PMID: 31557052 ). Fenobucarb is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Fenobucarb 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

HMDB0252205
     RDKit          3D
Fenobucarb
 32 32  0  0  0  0  0  0  0  0999 V2000
   -2.6980    2.4258   -0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2240    1.1227   -0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2088    0.4697   -0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1042    0.2237    1.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8069   -0.9152   -0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6491   -1.9617   -0.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1583   -3.2719   -0.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2126   -3.5350   -0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0676   -2.4699   -0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5979   -1.2065   -0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3371   -0.0947   -0.1478 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6357    0.1459    0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3725   -0.8247    0.4510 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1710    1.4484    0.2333 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5201    1.7856    0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087    3.2321   -1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7714    2.4959   -0.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    2.6586    0.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0941    0.5262   -1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6753    1.3299   -1.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4202    1.1118    0.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2601    1.1539    1.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6880   -0.6058    1.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1023   -0.1074    0.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7159   -1.8447   -0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8171   -4.1090   -0.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6020   -4.5335   -0.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1534   -2.6497   -0.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    2.2475    0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6962    2.2656    1.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597    2.5510   -0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2165    0.9353    0.3868 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
  3  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  2  0
 12 14  1  0
 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
  3 21  1  0
  4 22  1  0
  4 23  1  0
  4 24  1  0
  6 25  1  0
  7 26  1  0
  8 27  1  0
  9 28  1  0
 14 29  1  0
 15 30  1  0
 15 31  1  0
 15 32  1  0
M  END

  Mrv0541 02241204322D          

 15 15  0  0  0  0            999 V2000
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
    2.1434    2.0625    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
    1.4289    0.0000    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
    0.0000    0.0000    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
    0.7145    2.0625    0.0000 O   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
   -0.7145    2.0625    0.0000 O   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    3.7125    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  1  0  0  0  0
  3  5  1  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  2  0  0  0  0
  5 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
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252205

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)C1=CC=CC=C1OC(=O)NC

> <INCHI_IDENTIFIER>
InChI=1S/C12H17NO2/c1-4-9(2)10-7-5-6-8-11(10)15-12(14)13-3/h5-9H,4H2,1-3H3,(H,13,14)

> <INCHI_KEY>
DIRFUJHNVNOBMY-UHFFFAOYSA-N

> <FORMULA>
C12H17NO2

> <MOLECULAR_WEIGHT>
207.2689

> <EXACT_MASS>
207.125928793

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.081327876859113

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(butan-2-yl)phenyl N-methylcarbamate

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.160215138

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.77124066930591

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
59.55560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bassa

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0252205
     RDKit          3D
Fenobucarb
 32 32  0  0  0  0  0  0  0  0999 V2000
   -2.6980    2.4258   -0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2240    1.1227   -0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2088    0.4697   -0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1042    0.2237    1.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8069   -0.9152   -0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6491   -1.9617   -0.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1583   -3.2719   -0.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2126   -3.5350   -0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0676   -2.4699   -0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5979   -1.2065   -0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3371   -0.0947   -0.1478 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6357    0.1459    0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3725   -0.8247    0.4510 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1710    1.4484    0.2333 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5201    1.7856    0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087    3.2321   -1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7714    2.4959   -0.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    2.6586    0.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0941    0.5262   -1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6753    1.3299   -1.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4202    1.1118    0.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2601    1.1539    1.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6880   -0.6058    1.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1023   -0.1074    0.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7159   -1.8447   -0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8171   -4.1090   -0.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6020   -4.5335   -0.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1534   -2.6497   -0.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    2.2475    0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6962    2.2656    1.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597    2.5510   -0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2165    0.9353    0.3868 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
  3  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  2  0
 12 14  1  0
 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
  3 21  1  0
  4 22  1  0
  4 23  1  0
  4 24  1  0
  6 25  1  0
  7 26  1  0
  8 27  1  0
  9 28  1  0
 14 29  1  0
 15 30  1  0
 15 31  1  0
 15 32  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   1.540   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       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   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  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0       0.000   6.160   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0252205
HETATM    1  C1  UNL     1      -2.698   2.426  -0.341  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.224   1.123  -0.982  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.209   0.470  -0.088  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.104   0.224   1.225  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.807  -0.915  -0.390  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.649  -1.962  -0.549  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.158  -3.272  -0.598  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.213  -3.535  -0.486  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.068  -2.470  -0.324  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.598  -1.206  -0.278  1.00  0.00           C  
HETATM   11  O1  UNL     1       1.337  -0.095  -0.148  1.00  0.00           O  
HETATM   12  C11 UNL     1       2.636   0.146   0.188  1.00  0.00           C  
HETATM   13  O2  UNL     1       3.373  -0.825   0.451  1.00  0.00           O  
HETATM   14  N1  UNL     1       3.171   1.448   0.233  1.00  0.00           N  
HETATM   15  C12 UNL     1       4.520   1.786   0.545  1.00  0.00           C  
HETATM   16  H1  UNL     1      -2.409   3.232  -1.078  1.00  0.00           H  
HETATM   17  H2  UNL     1      -3.771   2.496  -0.199  1.00  0.00           H  
HETATM   18  H3  UNL     1      -2.147   2.659   0.577  1.00  0.00           H  
HETATM   19  H4  UNL     1      -3.094   0.526  -1.243  1.00  0.00           H  
HETATM   20  H5  UNL     1      -1.675   1.330  -1.948  1.00  0.00           H  
HETATM   21  H6  UNL     1      -0.420   1.112   0.283  1.00  0.00           H  
HETATM   22  H7  UNL     1      -2.260   1.154   1.725  1.00  0.00           H  
HETATM   23  H8  UNL     1      -1.688  -0.606   1.791  1.00  0.00           H  
HETATM   24  H9  UNL     1      -3.102  -0.107   0.795  1.00  0.00           H  
HETATM   25  H10 UNL     1      -2.716  -1.845  -0.637  1.00  0.00           H  
HETATM   26  H11 UNL     1      -1.817  -4.109  -0.715  1.00  0.00           H  
HETATM   27  H12 UNL     1       0.602  -4.534  -0.520  1.00  0.00           H  
HETATM   28  H13 UNL     1       2.153  -2.650  -0.244  1.00  0.00           H  
HETATM   29  H14 UNL     1       2.507   2.247   0.033  1.00  0.00           H  
HETATM   30  H15 UNL     1       4.696   2.266   1.502  1.00  0.00           H  
HETATM   31  H16 UNL     1       4.860   2.551  -0.236  1.00  0.00           H  
HETATM   32  H17 UNL     1       5.216   0.935   0.387  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19   20
CONECT    3    4    5   21
CONECT    4   22   23   24
CONECT    5    6    6   10
CONECT    6    7   25
CONECT    7    8    8   26
CONECT    8    9   27
CONECT    9   10   10   28
CONECT   10   11
CONECT   11   12
CONECT   12   13   13   14
CONECT   14   15   29
CONECT   15   30   31   32
END

HMDB0252205
     RDKit          3D
Fenobucarb
 32 32  0  0  0  0  0  0  0  0999 V2000
   -2.6980    2.4258   -0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2240    1.1227   -0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2088    0.4697   -0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1042    0.2237    1.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8069   -0.9152   -0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6491   -1.9617   -0.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1583   -3.2719   -0.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2126   -3.5350   -0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0676   -2.4699   -0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5979   -1.2065   -0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3371   -0.0947   -0.1478 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6357    0.1459    0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3725   -0.8247    0.4510 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1710    1.4484    0.2333 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5201    1.7856    0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087    3.2321   -1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7714    2.4959   -0.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    2.6586    0.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0941    0.5262   -1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6753    1.3299   -1.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4202    1.1118    0.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2601    1.1539    1.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6880   -0.6058    1.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1023   -0.1074    0.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7159   -1.8447   -0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8171   -4.1090   -0.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6020   -4.5335   -0.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1534   -2.6497   -0.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    2.2475    0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6962    2.2656    1.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597    2.5510   -0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2165    0.9353    0.3868 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
  3  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  2  0
 12 14  1  0
 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
  3 21  1  0
  4 22  1  0
  4 23  1  0
  4 24  1  0
  6 25  1  0
  7 26  1  0
  8 27  1  0
  9 28  1  0
 14 29  1  0
 15 30  1  0
 15 31  1  0
 15 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(1-Methylpropyl)phenyl methylcarbamate	ChEBI
2-Sec-butylphenyl methylcarbamate	ChEBI
2-Sec-butylphenyl N-methylcarbamate	ChEBI
BPMC	ChEBI
Methylcarbamic acid O-sec-butylphenyl ester	ChEBI
2-(1-Methylpropyl)phenyl methylcarbamic acid	Generator
2-Sec-butylphenyl methylcarbamic acid	Generator
2-Sec-butylphenyl N-methylcarbamic acid	Generator
Methylcarbamate O-sec-butylphenyl ester	Generator
O-Sec-butylphenyl N-methylcarbamate	MeSH

Chemical Formula

C₁₂H₁₇NO₂

Average Molecular Weight

207.2689

Monoisotopic Molecular Weight

207.125928793

IUPAC Name

2-(butan-2-yl)phenyl N-methylcarbamate

Traditional Name

bassa

CAS Registry Number

Not Available

SMILES

CCC(C)C1=CC=CC=C1OC(=O)NC

InChI Identifier

InChI=1S/C12H17NO2/c1-4-9(2)10-7-5-6-8-11(10)15-12(14)13-3/h5-9H,4H2,1-3H3,(H,13,14)

InChI Key

DIRFUJHNVNOBMY-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
Phenylpropane
Phenoxy compound
Carbamic acid ester
Carbonic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

carbamate ester (CHEBI:34304 )
Carbamate insecticides (C14425 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Cellular substructure

Membrane (HMDB: HMDB0252205)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Industrial application

Agrochemical (HMDB: HMDB0252205)

Agriculture

Pesticide

Herbicide (HMDB: HMDB0252205)
Insecticide (HMDB: HMDB0252205)

Biological role

Modulator

Inhibitor

EC 3.1.1.7 (acetylcholinesterase) inhibitor (HMDB: HMDB0252205)

Environmental role

Environmental contaminant (HMDB: HMDB0252205)

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	3.06	ALOGPS
logP	3.16	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	14.77	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	38.33 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	59.56 m³·mol⁻¹	ChemAxon
Polarizability	23.08 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	148.582	30932474
DeepCCS	[M-H]-	145.881	30932474
DeepCCS	[M-2H]-	181.726	30932474
DeepCCS	[M+Na]+	157.264	30932474
AllCCS	[M+H]+	147.3	32859911
AllCCS	[M+H-H2O]+	143.3	32859911
AllCCS	[M+NH4]+	151.1	32859911
AllCCS	[M+Na]+	152.2	32859911
AllCCS	[M-H]-	150.8	32859911
AllCCS	[M+Na-2H]-	151.5	32859911
AllCCS	[M+HCOO]-	152.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Fenobucarb	CCC(C)C1=CC=CC=C1OC(=O)NC	2082.5	Standard polar	33892256
Fenobucarb	CCC(C)C1=CC=CC=C1OC(=O)NC	1574.6	Standard non polar	33892256
Fenobucarb	CCC(C)C1=CC=CC=C1OC(=O)NC	1616.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Fenobucarb,1TMS,isomer #1	CCC(C)C1=CC=CC=C1OC(=O)N(C)[Si](C)(C)C	1694.2	Semi standard non polar	33892256
Fenobucarb,1TMS,isomer #1	CCC(C)C1=CC=CC=C1OC(=O)N(C)[Si](C)(C)C	1821.0	Standard non polar	33892256
Fenobucarb,1TMS,isomer #1	CCC(C)C1=CC=CC=C1OC(=O)N(C)[Si](C)(C)C	2050.7	Standard polar	33892256
Fenobucarb,1TBDMS,isomer #1	CCC(C)C1=CC=CC=C1OC(=O)N(C)[Si](C)(C)C(C)(C)C	1878.7	Semi standard non polar	33892256
Fenobucarb,1TBDMS,isomer #1	CCC(C)C1=CC=CC=C1OC(=O)N(C)[Si](C)(C)C(C)(C)C	1984.2	Standard non polar	33892256
Fenobucarb,1TBDMS,isomer #1	CCC(C)C1=CC=CC=C1OC(=O)N(C)[Si](C)(C)C(C)(C)C	2192.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Fenobucarb GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ae9-5900000000-9350e9130775ba74a1c0	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fenobucarb GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-00di-2900000000-ca6ba9bf1ddd912dd93f	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenobucarb 10V, Positive-QTOF	splash10-0pb9-6950000000-c0f435cfe1148918d9f3	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenobucarb 20V, Positive-QTOF	splash10-0zgi-6900000000-3612d61adeea313fb11a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenobucarb 40V, Positive-QTOF	splash10-0a4i-9200000000-5e0116b71e8a8e78dd1f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenobucarb 10V, Negative-QTOF	splash10-0a4i-9550000000-cef6a7e293fd89699c21	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenobucarb 20V, Negative-QTOF	splash10-0a4j-8910000000-1deb7ebd44ca178b194c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenobucarb 40V, Negative-QTOF	splash10-0a4j-9700000000-bd676d158439086dc60d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenobucarb 10V, Positive-QTOF	splash10-0k92-7900000000-d8ebd0c053e0b1e20cab	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenobucarb 20V, Positive-QTOF	splash10-0a4j-8900000000-5cc38145632474adbbfb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenobucarb 40V, Positive-QTOF	splash10-0aor-9700000000-0b6c3f08dcd58a16507c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenobucarb 10V, Negative-QTOF	splash10-052b-5930000000-bdf7d03bd859aada39fd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenobucarb 20V, Negative-QTOF	splash10-0002-3900000000-a10e6eaf54d979cc24a1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenobucarb 40V, Negative-QTOF	splash10-00r7-8900000000-b3af66b2bb8c0eaf6468	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

18452

KEGG Compound ID

C14425

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Fenobucarb

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

34304

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 Fenobucarb (HMDB0252205)

MOL for HMDB0252205 (Fenobucarb)

3D MOL for HMDB0252205 (Fenobucarb)

3D SDF for HMDB0252205 (Fenobucarb)

3D-SDF for HMDB0252205 (Fenobucarb)

PDB for HMDB0252205 (Fenobucarb)

3D PDB for HMDB0252205 (Fenobucarb)

SMILES for HMDB0252205 (Fenobucarb)

INCHI for HMDB0252205 (Fenobucarb)

Structure for HMDB0252205 (Fenobucarb)

3D Structure for HMDB0252205 (Fenobucarb)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra