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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:24:45 UTC

Update Date

2022-11-23 21:48:33 UTC

HMDB ID

HMDB0248947

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Bendiocarb

Description

Bendiocarb belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. Based on a literature review very few articles have been published on Bendiocarb. This compound has been identified in human blood as reported by (PMID: 31557052 ). Bendiocarb is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Bendiocarb 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

HMDB0248947
     RDKit          3D
bendiocarb
 29 30  0  0  0  0  0  0  0  0999 V2000
    4.4065   -1.9180   -0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325   -0.9050    0.5161 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4993   -0.2726   -0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1332   -0.5972   -1.2489 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7836    0.6939    0.5635 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6872    1.3546    0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7612    2.5322   -0.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3512    3.1772   -1.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5961    2.6219   -0.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7217    1.4312   -0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5713    0.8269    0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9564   -0.3378    0.9780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2984   -0.5908    0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0324   -1.1817    1.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3642   -1.4822   -0.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8285    0.6689    0.2059 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2554   -1.4315   -0.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8212   -2.5255   -0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493   -2.6385    0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9043   -0.6123    1.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7255    2.9725   -0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2792    4.0991   -1.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083    3.1096   -1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7161   -0.4699    2.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3075   -1.6086    2.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6782   -2.0226    1.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8312   -2.4222   -0.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9685   -0.8588   -1.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4501   -1.6129   -0.8597 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  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 11  6  1  0
 16 10  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
 14 24  1  0
 14 25  1  0
 14 26  1  0
 15 27  1  0
 15 28  1  0
 15 29  1  0
M  END


  Mrv0541 02241205002D          

 16 17  0  0  0  0            999 V2000
    4.7079    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6818   -0.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6818    0.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
  6 16  1  0  0  0  0
 10 16  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248947

> <DATABASE_NAME>
hmdb

> <SMILES>
CNC(=O)OC1=CC=CC2=C1OC(C)(C)O2

> <INCHI_IDENTIFIER>
InChI=1S/C11H13NO4/c1-11(2)15-8-6-4-5-7(9(8)16-11)14-10(13)12-3/h4-6H,1-3H3,(H,12,13)

> <INCHI_KEY>
XEGGRYVFLWGFHI-UHFFFAOYSA-N

> <FORMULA>
C11H13NO4

> <MOLECULAR_WEIGHT>
223.2252

> <EXACT_MASS>
223.084457909

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
22.588922021143787

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,2-dimethyl-2H-1,3-benzodioxol-4-yl N-methylcarbamate

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
1.5714663993333324

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.763549012656238

> <JCHEM_PKA_STRONGEST_BASIC>
-4.808915881652912

> <JCHEM_POLAR_SURFACE_AREA>
56.790000000000006

> <JCHEM_REFRACTIVITY>
56.394800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bendiocarb

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248947
     RDKit          3D
bendiocarb
 29 30  0  0  0  0  0  0  0  0999 V2000
    4.4065   -1.9180   -0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325   -0.9050    0.5161 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4993   -0.2726   -0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1332   -0.5972   -1.2489 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7836    0.6939    0.5635 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6872    1.3546    0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7612    2.5322   -0.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3512    3.1772   -1.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5961    2.6219   -0.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7217    1.4312   -0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5713    0.8269    0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9564   -0.3378    0.9780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2984   -0.5908    0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0324   -1.1817    1.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3642   -1.4822   -0.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8285    0.6689    0.2059 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2554   -1.4315   -0.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8212   -2.5255   -0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493   -2.6385    0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9043   -0.6123    1.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7255    2.9725   -0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2792    4.0991   -1.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083    3.1096   -1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7161   -0.4699    2.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3075   -1.6086    2.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6782   -2.0226    1.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8312   -2.4222   -0.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9685   -0.8588   -1.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4501   -1.6129   -0.8597 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  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 11  6  1  0
 16 10  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
 14 24  1  0
 14 25  1  0
 14 26  1  0
 15 27  1  0
 15 28  1  0
 15 29  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       8.788   6.930   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       7.454   6.160   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       7.454   4.620   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       8.788   3.850   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       6.121   3.850   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.322  -0.476   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.273  -0.260   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.273   1.800   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.322   2.016   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.787   1.540   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                                                       
CONECT    6    5    7   16                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12   16                                                       
CONECT   16   15    6   10                                                  
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0248947
HETATM    1  C1  UNL     1       4.406  -1.918  -0.131  1.00  0.00           C  
HETATM    2  N1  UNL     1       3.633  -0.905   0.516  1.00  0.00           N  
HETATM    3  C2  UNL     1       2.499  -0.273  -0.089  1.00  0.00           C  
HETATM    4  O1  UNL     1       2.133  -0.597  -1.249  1.00  0.00           O  
HETATM    5  O2  UNL     1       1.784   0.694   0.563  1.00  0.00           O  
HETATM    6  C3  UNL     1       0.687   1.355   0.067  1.00  0.00           C  
HETATM    7  C4  UNL     1       0.761   2.532  -0.653  1.00  0.00           C  
HETATM    8  C5  UNL     1      -0.351   3.177  -1.141  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.596   2.622  -0.899  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.722   1.431  -0.175  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.571   0.827   0.291  1.00  0.00           C  
HETATM   12  O3  UNL     1      -0.956  -0.338   0.978  1.00  0.00           O  
HETATM   13  C9  UNL     1      -2.298  -0.591   0.593  1.00  0.00           C  
HETATM   14  C10 UNL     1      -3.032  -1.182   1.759  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.364  -1.482  -0.635  1.00  0.00           C  
HETATM   16  O4  UNL     1      -2.828   0.669   0.206  1.00  0.00           O  
HETATM   17  H1  UNL     1       5.255  -1.432  -0.651  1.00  0.00           H  
HETATM   18  H2  UNL     1       3.821  -2.525  -0.848  1.00  0.00           H  
HETATM   19  H3  UNL     1       4.849  -2.638   0.603  1.00  0.00           H  
HETATM   20  H4  UNL     1       3.904  -0.612   1.472  1.00  0.00           H  
HETATM   21  H5  UNL     1       1.725   2.972  -0.846  1.00  0.00           H  
HETATM   22  H6  UNL     1      -0.279   4.099  -1.703  1.00  0.00           H  
HETATM   23  H7  UNL     1      -2.508   3.110  -1.273  1.00  0.00           H  
HETATM   24  H8  UNL     1      -3.716  -0.470   2.263  1.00  0.00           H  
HETATM   25  H9  UNL     1      -2.307  -1.609   2.462  1.00  0.00           H  
HETATM   26  H10 UNL     1      -3.678  -2.023   1.374  1.00  0.00           H  
HETATM   27  H11 UNL     1      -1.831  -2.422  -0.514  1.00  0.00           H  
HETATM   28  H12 UNL     1      -1.968  -0.859  -1.482  1.00  0.00           H  
HETATM   29  H13 UNL     1      -3.450  -1.613  -0.860  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   20
CONECT    3    4    4    5
CONECT    5    6
CONECT    6    7    7   11
CONECT    7    8   21
CONECT    8    9    9   22
CONECT    9   10   23
CONECT   10   11   11   16
CONECT   11   12
CONECT   12   13
CONECT   13   14   15   16
CONECT   14   24   25   26
CONECT   15   27   28   29
END

HMDB0248947
     RDKit          3D
bendiocarb
 29 30  0  0  0  0  0  0  0  0999 V2000
    4.4065   -1.9180   -0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325   -0.9050    0.5161 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4993   -0.2726   -0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1332   -0.5972   -1.2489 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7836    0.6939    0.5635 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6872    1.3546    0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7612    2.5322   -0.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3512    3.1772   -1.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5961    2.6219   -0.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7217    1.4312   -0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5713    0.8269    0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9564   -0.3378    0.9780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2984   -0.5908    0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0324   -1.1817    1.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3642   -1.4822   -0.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8285    0.6689    0.2059 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2554   -1.4315   -0.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8212   -2.5255   -0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493   -2.6385    0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9043   -0.6123    1.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7255    2.9725   -0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2792    4.0991   -1.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083    3.1096   -1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7161   -0.4699    2.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3075   -1.6086    2.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6782   -2.0226    1.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8312   -2.4222   -0.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9685   -0.8588   -1.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4501   -1.6129   -0.8597 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  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 11  6  1  0
 16 10  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
 14 24  1  0
 14 25  1  0
 14 26  1  0
 15 27  1  0
 15 28  1  0
 15 29  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2,2-Dimethyl-1,3-benzodioxol-4-ol methylcarbamate	ChEBI
2,2-Dimethyl-4-(methylcarbamoyloxy)-1,3-benzodioxole	ChEBI
2,3-Isopropylidenedioxyphenyl methylcarbamate	ChEBI
2,2-Dimethyl-1,3-benzodioxol-4-ol methylcarbamic acid	Generator
2,3-Isopropylidenedioxyphenyl methylcarbamic acid	Generator
FICAM	MeSH
FICAM 80W	MeSH
FICAM W	MeSH

Chemical Formula

C₁₁H₁₃NO₄

Average Molecular Weight

223.2252

Monoisotopic Molecular Weight

223.084457909

IUPAC Name

2,2-dimethyl-2H-1,3-benzodioxol-4-yl N-methylcarbamate

Traditional Name

bendiocarb

CAS Registry Number

Not Available

SMILES

CNC(=O)OC1=CC=CC2=C1OC(C)(C)O2

InChI Identifier

InChI=1S/C11H13NO4/c1-11(2)15-8-6-4-5-7(9(8)16-11)14-10(13)12-3/h4-6H,1-3H3,(H,12,13)

InChI Key

XEGGRYVFLWGFHI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodioxoles

Sub Class

Not Available

Direct Parent

Benzodioxoles

Alternative Parents

Substituents

Benzodioxole
Ketal
Benzenoid
Carbamic acid ester
Carbonic acid derivative
Oxacycle
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organic nitrogen compound
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

carbamate ester (CHEBI:34556 )
benzodioxoles (CHEBI:34556 )
Carbamate insecticides (C14433 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Cellular substructure

Cytoplasm (HMDB: HMDB0248947)
extracellular (HMDB: HMDB0248947)

Process

Not Available

Role

Industrial application

Manufacturing industry

Material processing agent

Coloring agent

Fluorescent agent

agrochemical (HMDB: HMDB0248947)

Agriculture

Pesticide

Insecticide

carbamate insecticide (HMDB: HMDB0248947)

EC 3.1.1.7 (acetylcholinesterase) inhibitor (HMDB: HMDB0248947)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.53	ALOGPS
logP	1.57	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	14.76	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	56.79 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	56.39 m³·mol⁻¹	ChemAxon
Polarizability	22.59 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	147.646	30932474
DeepCCS	[M-H]-	145.263	30932474
DeepCCS	[M-2H]-	179.183	30932474
DeepCCS	[M+Na]+	154.03	30932474
AllCCS	[M+H]+	149.6	32859911
AllCCS	[M+H-H2O]+	145.7	32859911
AllCCS	[M+NH4]+	153.2	32859911
AllCCS	[M+Na]+	154.2	32859911
AllCCS	[M-H]-	151.5	32859911
AllCCS	[M+Na-2H]-	151.6	32859911
AllCCS	[M+HCOO]-	151.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
bendiocarb	CNC(=O)OC1=CC=CC2=C1OC(C)(C)O2	2659.2	Standard polar	33892256
bendiocarb	CNC(=O)OC1=CC=CC2=C1OC(C)(C)O2	1625.5	Standard non polar	33892256
bendiocarb	CNC(=O)OC1=CC=CC2=C1OC(C)(C)O2	1671.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
bendiocarb,1TMS,isomer #1	CN(C(=O)OC1=CC=CC2=C1OC(C)(C)O2)[Si](C)(C)C	1739.5	Semi standard non polar	33892256
bendiocarb,1TMS,isomer #1	CN(C(=O)OC1=CC=CC2=C1OC(C)(C)O2)[Si](C)(C)C	1818.1	Standard non polar	33892256
bendiocarb,1TMS,isomer #1	CN(C(=O)OC1=CC=CC2=C1OC(C)(C)O2)[Si](C)(C)C	2239.0	Standard polar	33892256
bendiocarb,1TBDMS,isomer #1	CN(C(=O)OC1=CC=CC2=C1OC(C)(C)O2)[Si](C)(C)C(C)(C)C	1960.2	Semi standard non polar	33892256
bendiocarb,1TBDMS,isomer #1	CN(C(=O)OC1=CC=CC2=C1OC(C)(C)O2)[Si](C)(C)C(C)(C)C	2015.1	Standard non polar	33892256
bendiocarb,1TBDMS,isomer #1	CN(C(=O)OC1=CC=CC2=C1OC(C)(C)O2)[Si](C)(C)C(C)(C)C	2377.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Bendiocarb GC-MS (Non-derivatized) - 70eV, Positive	splash10-05n0-5910000000-388bfdb7c1f8fec41b82	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bendiocarb GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0udi-5900000000-4e6a18c5310b2dfe28d3	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bendiocarb 35V, Positive-QTOF	splash10-014i-0900000000-4c9c8eb18ec863c33a90	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bendiocarb 55V, Positive-QTOF	splash10-014i-0900000000-6730488e5e66f4178394	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bendiocarb 35V, Positive-QTOF	splash10-0aor-1900000000-e5a59a41a94ae52d5261	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bendiocarb 50V, Positive-QTOF	splash10-004i-0900000000-e047f05235db657d55c3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bendiocarb 40V, Positive-QTOF	splash10-004i-0900000000-f5ece9ccfaba50f366c9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bendiocarb 30V, Positive-QTOF	splash10-016r-0900000000-a5477a28d7dce03b2640	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bendiocarb 10V, Positive-QTOF	splash10-014i-0900000000-bee21ca6edccbcd482d9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bendiocarb 20V, Positive-QTOF	splash10-014i-0900000000-1d5ca06b865c03681cb6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bendiocarb 55V, Positive-QTOF	splash10-0a4i-2900000000-d1bc81970f7b5189c0ef	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bendiocarb 80V, Positive-QTOF	splash10-053r-9800000000-95f768f5d54a780065a3	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bendiocarb 10V, Positive-QTOF	splash10-01b9-4970000000-3f323afd9f10568bbbe8	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bendiocarb 20V, Positive-QTOF	splash10-0aor-3910000000-750ff9ee81afc648efa9	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bendiocarb 40V, Positive-QTOF	splash10-0a6r-9600000000-f5c34e6a6eaefb01451e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bendiocarb 10V, Negative-QTOF	splash10-0ab9-9550000000-ebe6168ce90681e76228	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bendiocarb 20V, Negative-QTOF	splash10-0aor-7920000000-7ca3158aef0e02a4717d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bendiocarb 40V, Negative-QTOF	splash10-0aor-9400000000-aba2ddc92bd8439a43b0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bendiocarb 10V, Positive-QTOF	splash10-014i-0900000000-4ca51b24bd1ba39dab7c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bendiocarb 20V, Positive-QTOF	splash10-0a4i-0900000000-8c33b2106ce81aad9d02	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bendiocarb 40V, Positive-QTOF	splash10-056v-9500000000-54ad6df857e761677aa7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bendiocarb 10V, Negative-QTOF	splash10-01b9-0960000000-b12a237f3804ece92095	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bendiocarb 20V, Negative-QTOF	splash10-014i-0900000000-81b6a7779c3f7354a563	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bendiocarb 40V, Negative-QTOF	splash10-00di-1900000000-a9476af35e2e340ef929	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2224

KEGG Compound ID

C14433

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Bendiocarb

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

34556

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1334881

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 Bendiocarb (HMDB0248947)

MOL for HMDB0248947 (Bendiocarb)

3D MOL for HMDB0248947 (Bendiocarb)

3D SDF for HMDB0248947 (Bendiocarb)

3D-SDF for HMDB0248947 (Bendiocarb)

PDB for HMDB0248947 (Bendiocarb)

3D PDB for HMDB0248947 (Bendiocarb)

SMILES for HMDB0248947 (Bendiocarb)

INCHI for HMDB0248947 (Bendiocarb)

Structure for HMDB0248947 (Bendiocarb)

3D Structure for HMDB0248947 (Bendiocarb)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra