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Showing metabocard for Carbendazim (HMDB0031769)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:45:21 UTC
Update Date2023-02-21 17:21:18 UTC
HMDB IDHMDB0031769
Secondary Accession Numbers
  • HMDB31769
Metabolite Identification
Common NameCarbendazim
DescriptionCarbendazim, also known as bavistin or kolfugo, belongs to the class of organic compounds known as 2-benzimidazolylcarbamic acid esters. These are aromatic heteropolycyclic compounds that contain a carbamic acid ester group, which is N-linked to the C2-atom of a benzimidazole moiety. Carbendazim is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a small amount of articles have been published on Carbendazim.
Structure
Data?1677000078
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031769 (Carbendazim)


  Mrv1652307282022152D          

 14 15  0  0  0  0            999 V2000
    1.0521   -0.3641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5666    0.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1617    0.0399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1617   -0.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8093   -1.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6473   -2.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1617   -2.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7287   -1.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5666   -1.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8093    1.0117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3238    1.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5666    2.3884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4851    1.4973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0521    2.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  2  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  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
 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
M  END
Download

3D MOL for HMDB0031769 (Carbendazim)

HMDB0031769
     RDKit          3D
Carbendazim
 23 24  0  0  0  0  0  0  0  0999 V2000
    4.1395    1.1943    0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8921    0.5583    0.0850 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8807   -0.5758   -0.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9827   -1.0028   -1.1331 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7009   -1.2684   -1.0794 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4113   -0.8058   -0.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1674    0.2614    0.1634 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1682    0.3622    0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9872    1.2246    1.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3679    1.0805    1.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9603    0.0319    0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1487   -0.8373   -0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7714   -0.6831   -0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7618   -1.3601   -0.8838 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9965    1.6427    1.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3957    1.9634   -0.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9586    0.4330    0.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7755   -2.1025   -1.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5539    2.0384    1.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9992    1.7797    1.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0374   -0.0575    0.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6272   -1.6525   -0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9177   -2.2248   -1.4781 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  2  0
 13 14  1  0
 14  6  1  0
 13  8  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  5 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
 14 23  1  0
M  END
Download

3D SDF for HMDB0031769 (Carbendazim)


  Mrv1652307282022152D          

 14 15  0  0  0  0            999 V2000
    1.0521   -0.3641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5666    0.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1617    0.0399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1617   -0.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8093   -1.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6473   -2.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1617   -2.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7287   -1.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5666   -1.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8093    1.0117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3238    1.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5666    2.3884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4851    1.4973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0521    2.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  2  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  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
 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
M  END
> <DATABASE_ID>
HMDB0031769

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)NC1=NC2=CC=CC=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13)

> <INCHI_KEY>
TWFZGCMQGLPBSX-UHFFFAOYSA-N

> <FORMULA>
C9H9N3O2

> <MOLECULAR_WEIGHT>
191.1867

> <EXACT_MASS>
191.069476547

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
19.46332015286911

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl N-(1H-1,3-benzodiazol-2-yl)carbamate

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
1.8007555073333332

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.947962791374731

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.699461258315827

> <JCHEM_PKA_STRONGEST_BASIC>
4.277316683438969

> <JCHEM_POLAR_SURFACE_AREA>
67.01

> <JCHEM_REFRACTIVITY>
50.9284

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carbendazim

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0031769 (Carbendazim)

HMDB0031769
     RDKit          3D
Carbendazim
 23 24  0  0  0  0  0  0  0  0999 V2000
    4.1395    1.1943    0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8921    0.5583    0.0850 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8807   -0.5758   -0.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9827   -1.0028   -1.1331 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7009   -1.2684   -1.0794 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4113   -0.8058   -0.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1674    0.2614    0.1634 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1682    0.3622    0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9872    1.2246    1.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3679    1.0805    1.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9603    0.0319    0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1487   -0.8373   -0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7714   -0.6831   -0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7618   -1.3601   -0.8838 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9965    1.6427    1.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3957    1.9634   -0.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9586    0.4330    0.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7755   -2.1025   -1.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5539    2.0384    1.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9992    1.7797    1.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0374   -0.0575    0.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6272   -1.6525   -0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9177   -2.2248   -1.4781 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  2  0
 13 14  1  0
 14  6  1  0
 13  8  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  5 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
 14 23  1  0
M  END
Download

PDB for HMDB0031769 (Carbendazim)

HEADER    PROTEIN                                 28-JUL-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-JUL-20         0                                  
HETATM    1  N   UNK     0       1.964  -0.680   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       1.058   0.528   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -0.302   0.074   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -0.302  -1.435   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.511  -2.494   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.208  -4.005   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.302  -4.458   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.360  -3.400   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.058  -1.889   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       1.511   1.889   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       0.604   3.097   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.058   4.458   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -0.906   2.795   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.964   3.853   0.000  0.00  0.00           C+0
CONECT    1    2    9                                                       
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    1    4    8                                                  
CONECT   10    2   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END
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3D PDB for HMDB0031769 (Carbendazim)

COMPND    HMDB0031769
HETATM    1  C1  UNL     1       4.140   1.194   0.402  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.892   0.558   0.085  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.881  -0.576  -0.715  1.00  0.00           C  
HETATM    4  O2  UNL     1       3.983  -1.003  -1.133  1.00  0.00           O  
HETATM    5  N1  UNL     1       1.701  -1.268  -1.079  1.00  0.00           N  
HETATM    6  C3  UNL     1       0.411  -0.806  -0.616  1.00  0.00           C  
HETATM    7  N2  UNL     1       0.167   0.261   0.163  1.00  0.00           N  
HETATM    8  C4  UNL     1      -1.168   0.362   0.376  1.00  0.00           C  
HETATM    9  C5  UNL     1      -1.987   1.225   1.072  1.00  0.00           C  
HETATM   10  C6  UNL     1      -3.368   1.081   1.116  1.00  0.00           C  
HETATM   11  C7  UNL     1      -3.960   0.032   0.438  1.00  0.00           C  
HETATM   12  C8  UNL     1      -3.149  -0.837  -0.262  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.771  -0.683  -0.299  1.00  0.00           C  
HETATM   14  N3  UNL     1      -0.762  -1.360  -0.884  1.00  0.00           N  
HETATM   15  H1  UNL     1       3.997   1.643   1.409  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.396   1.963  -0.365  1.00  0.00           H  
HETATM   17  H3  UNL     1       4.959   0.433   0.469  1.00  0.00           H  
HETATM   18  H4  UNL     1       1.776  -2.102  -1.677  1.00  0.00           H  
HETATM   19  H5  UNL     1      -1.554   2.038   1.601  1.00  0.00           H  
HETATM   20  H6  UNL     1      -3.999   1.780   1.676  1.00  0.00           H  
HETATM   21  H7  UNL     1      -5.037  -0.058   0.488  1.00  0.00           H  
HETATM   22  H8  UNL     1      -3.627  -1.653  -0.787  1.00  0.00           H  
HETATM   23  H9  UNL     1      -0.918  -2.225  -1.478  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   18
CONECT    6    7    7   14
CONECT    7    8
CONECT    8    9    9   13
CONECT    9   10   19
CONECT   10   11   11   20
CONECT   11   12   21
CONECT   12   13   13   22
CONECT   13   14
CONECT   14   23
END
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SMILES for HMDB0031769 (Carbendazim)

COC(=O)NC1=NC2=CC=CC=C2N1
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INCHI for HMDB0031769 (Carbendazim)

InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1H-Benzimidazol-2-ylcarbamic acid methyl esterChEBI
2-(Methoxy-carbonylamino)-benzimidazolChEBI
2-(Methoxycarbonylamino)-benzimidazoleChEBI
2-(Methoxycarbonylamino)benzimidazoleChEBI
2-Benzimidazolecarbamic acid methyl esterChEBI
BMCChEBI
CarbendazimeChEBI
MBCChEBI
MecarzoleChEBI
Methyl 2-benzimidazolecarbamateChEBI
Methyl benzimidazol-2-ylcarbamateChEBI
1H-Benzimidazol-2-ylcarbamate methyl esterGenerator
2-Benzimidazolecarbamate methyl esterGenerator
Methyl 2-benzimidazolecarbamic acidGenerator
Methyl benzimidazol-2-ylcarbamic acidGenerator
1H-Benzimidazol-2-yl-carbamic acid, methyl esterHMDB
1H-Benzimidazol-2-ylcarbamic acid, methyl esterHMDB
1H-Benzimidazole-2-carbamic acid, methyl esterHMDB
2-(Carbomethoxyamino)benzimidazoleHMDB
2-(Methoxycarbamoyl)benzimidazoleHMDB
2-(Methoxycarboxamido)benzimidazoleHMDB
2-Benzimidazolecarbamic acid, methyl esterHMDB
2-Bezimidazolecarbamic acid methyl esterHMDB
2-MBCHMDB
2-Methyl benzimidazolecarbamateHMDB
2-[(Methoxycarbonyl)amino]benzimidazoleHMDB
a 118 (Pesticide)HMDB
AgrizimHMDB
Antibac MFHMDB
BattalHMDB
BavistanHMDB
BavistinHMDB
Bavistin 25SdHMDB
Bavistin 3460HMDB
Bavistin 50SdHMDB
Bavistin FLHMDB
BavistineHMDB
BCMHMDB
BCM (Fungicide)HMDB
BengardHMDB
Benzimidazole carbamate de methyleHMDB
Benzimidazole-2-carbamic acid, methyl esterHMDB
Benzimidazolecarbamate methyl esterHMDB
BenzimidazolecarbamicHMDB
Bercema-bitosenHMDB
BitosenHMDB
BMC?HMDB
BMKHMDB
BMK (Fungicide)HMDB
Carbamic acid, 1H-benzimidazol-2-yl-, methyl esterHMDB
Carbamic acid, 1H-benzimidazolyl-, methyl esterHMDB
Carbamic acid, N-1H-benzimidazol-2-yl-, methyl esterHMDB
Carben VLHMDB
CarbendazinHMDB
CarbendazineHMDB
CarbendazolHMDB
Carbendazol, jmafHMDB
CarbendazoleHMDB
CarbendazymHMDB
CarbendazymeHMDB
CustosHMDB
DelseneHMDB
Delsene 10HMDB
DerosalHMDB
Derosal 60PMHMDB
EquitdazinHMDB
FalicarbenHMDB
FunabenHMDB
Funaben 3HMDB
Funaben 50HMDB
FungisolHMDB
FungoxanHMDB
GarbendaHMDB
Ipo yHMDB
JkateinHMDB
JksteinHMDB
KarbenHMDB
Karben flo stefesHMDB
Karben stefes floHMDB
KemdazinHMDB
Kid pest project (carbendazim) (see also carbendazim)HMDB
KolfugoHMDB
Kolfugo 25 FWHMDB
Kolfugo 25FWHMDB
Kolfugo extraHMDB
MedamineHMDB
MekarzoleHMDB
Methoxybenzimidazole-2-carbamic acidHMDB
Methyl 1H-benzimidazol-2-ylcarbamateHMDB
Methyl 1H-benzimidazol-2-ylcarbamate (9ci)HMDB
Methyl 1H-benzimidazol-2-ylcarbamate, 9ciHMDB
Methyl 1H-benzimidazole-2-carbamateHMDB
Methyl 1H-benzimidazolylcarbamateHMDB
Methyl 2-benzimidazil carbamateHMDB
Methyl 2-benzimidazolylcarbamateHMDB
Methyl benzimidazolecarbamateHMDB
Methyl benzimidazolylcarbamateHMDB
Methyl N-2-benzimidazolecarbamateHMDB
Methyl-2-benzimidazole carbamateHMDB
Methyl-N-(2-benzimidazolyl)carbamateHMDB
Methylbenzimidazole-2-ylcarbamateHMDB
MYCOHMDB
OlginHMDB
Olgin (fungicide)HMDB
PillarstinHMDB
Preparation g 665HMDB
Preventol BCMHMDB
ProtekHMDB
SarfunHMDB
SPINHMDB
Spin (pesticide)HMDB
SteinHMDB
StemporHMDB
SubeejHMDB
SupercarbHMDB
ThicoperHMDB
TriticolHMDB
ZhiweilingHMDB
Mecarzole mononitrateHMDB
Mecarzole monophosphateHMDB
Mecarzole monosulfateHMDB
Mecarzole monohydrochlorideHMDB
Mecarzole monosodium saltHMDB
Mecarzole monophosphinateHMDB
Mecarzole triphosphinateHMDB
Carbendazim phosphateMeSH
Chemical FormulaC9H9N3O2
Average Molecular Weight191.1867
Monoisotopic Molecular Weight191.069476547
IUPAC Namemethyl N-(1H-1,3-benzodiazol-2-yl)carbamate
Traditional Namecarbendazim
CAS Registry Number10605-21-7
SMILES
COC(=O)NC1=NC2=CC=CC=C2N1
InChI Identifier
InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13)
InChI KeyTWFZGCMQGLPBSX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2-benzimidazolylcarbamic acid esters. These are aromatic heteropolycyclic compounds that contain a carbamic acid ester group, which is N-linked to the C2-atom of a benzimidazole moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzimidazoles
Sub Class2-benzimidazolylcarbamic acid esters
Direct Parent2-benzimidazolylcarbamic acid esters
Alternative Parents
Substituents
  • 2-benzimidazolylcarbamic acid ester
  • Benzenoid
  • Azole
  • Imidazole
  • Carbamic acid ester
  • Heteroaromatic compound
  • Carbonic acid derivative
  • Azacycle
  • Organic oxide
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effect
Health effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial applicationEnvironmental role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point302 - 307 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility29 mg/L @ 24C (exp)The Good Scents Company Information System
LogP1.52Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.82 g/LALOGPS
logP1.46ALOGPS
logP1.8ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)9.7ChemAxon
pKa (Strongest Basic)4.28ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area67.01 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity50.93 m³·mol⁻¹ChemAxon
Polarizability19.46 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+145.36531661259
DarkChem[M-H]-143.90231661259
DeepCCS[M+H]+135.77630932474
DeepCCS[M-H]-131.94930932474
DeepCCS[M-2H]-169.15130932474
DeepCCS[M+Na]+144.69130932474
AllCCS[M+H]+141.632859911
AllCCS[M+H-H2O]+137.432859911
AllCCS[M+NH4]+145.532859911
AllCCS[M+Na]+146.632859911
AllCCS[M-H]-141.832859911
AllCCS[M+Na-2H]-142.132859911
AllCCS[M+HCOO]-142.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
CarbendazimCOC(=O)NC1=NC2=CC=CC=C2N12756.2Standard polar33892256
CarbendazimCOC(=O)NC1=NC2=CC=CC=C2N11756.4Standard non polar33892256
CarbendazimCOC(=O)NC1=NC2=CC=CC=C2N12015.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Carbendazim,1TMS,isomer #1COC(=O)N(C1=NC2=CC=CC=C2[NH]1)[Si](C)(C)C1852.8Semi standard non polar33892256
Carbendazim,1TMS,isomer #1COC(=O)N(C1=NC2=CC=CC=C2[NH]1)[Si](C)(C)C1823.7Standard non polar33892256
Carbendazim,1TMS,isomer #2COC(=O)NC1=NC2=CC=CC=C2N1[Si](C)(C)C1952.8Semi standard non polar33892256
Carbendazim,1TMS,isomer #2COC(=O)NC1=NC2=CC=CC=C2N1[Si](C)(C)C1888.0Standard non polar33892256
Carbendazim,2TMS,isomer #1COC(=O)N(C1=NC2=CC=CC=C2N1[Si](C)(C)C)[Si](C)(C)C1986.7Semi standard non polar33892256
Carbendazim,2TMS,isomer #1COC(=O)N(C1=NC2=CC=CC=C2N1[Si](C)(C)C)[Si](C)(C)C1912.0Standard non polar33892256
Carbendazim,1TBDMS,isomer #1COC(=O)N(C1=NC2=CC=CC=C2[NH]1)[Si](C)(C)C(C)(C)C2110.8Semi standard non polar33892256
Carbendazim,1TBDMS,isomer #1COC(=O)N(C1=NC2=CC=CC=C2[NH]1)[Si](C)(C)C(C)(C)C2021.7Standard non polar33892256
Carbendazim,1TBDMS,isomer #2COC(=O)NC1=NC2=CC=CC=C2N1[Si](C)(C)C(C)(C)C2151.5Semi standard non polar33892256
Carbendazim,1TBDMS,isomer #2COC(=O)NC1=NC2=CC=CC=C2N1[Si](C)(C)C(C)(C)C2085.1Standard non polar33892256
Carbendazim,2TBDMS,isomer #1COC(=O)N(C1=NC2=CC=CC=C2N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2334.5Semi standard non polar33892256
Carbendazim,2TBDMS,isomer #1COC(=O)N(C1=NC2=CC=CC=C2N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2301.8Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Carbendazim GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-2900000000-c38742ca2595eba7bf982017-08-28Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Carbendazim GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Carbendazim LC-ESI-QFT , positive-QTOFsplash10-01ox-0900000000-d0dcee8e90dd2a9993f22017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Carbendazim LC-ESI-QFT , positive-QTOFsplash10-03dl-0900000000-66f156e60b1311d8b2542017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Carbendazim LC-ESI-QFT , positive-QTOFsplash10-03di-0900000000-b90e9baa17181b672c3f2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Carbendazim LC-ESI-QFT , positive-QTOFsplash10-03di-0900000000-6ab35560f7e1a5a654492017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Carbendazim LC-ESI-QFT , positive-QTOFsplash10-03di-0900000000-73665298def00103c4dd2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Carbendazim LC-ESI-QFT , positive-QTOFsplash10-03e9-1900000000-c2671f61f53982f0cc4f2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Carbendazim LC-ESI-QFT , positive-QTOFsplash10-0apl-6900000000-e681bc1cde4f51afdafd2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Carbendazim LC-ESI-QFT , positive-QTOFsplash10-066u-9400000000-1bb84be4e51073c98b312017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Carbendazim LC-ESI-QFT , positive-QTOFsplash10-014i-9100000000-676d7e392680b811a06c2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Carbendazim LC-ESI-QQ , positive-QTOFsplash10-0006-0900000000-082f61a661f5a52de8cf2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Carbendazim LC-ESI-QQ , positive-QTOFsplash10-03di-0900000000-9d9c815da13027c560352017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Carbendazim LC-ESI-QQ , positive-QTOFsplash10-03di-0900000000-11745a93c352387eea882017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Carbendazim LC-ESI-QQ , positive-QTOFsplash10-03di-1900000000-d6a2d8c38ca15c4d2b9b2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Carbendazim LC-ESI-QQ , positive-QTOFsplash10-06rx-5900000000-05ffdb42cffce5ceb2a52017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Carbendazim LC-ESI-ITFT , positive-QTOFsplash10-03di-0900000000-051728e55a00c7dde9f32017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Carbendazim LC-ESI-ITFT , positive-QTOFsplash10-03di-0900000000-44ac13539ddcb90a7a2b2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Carbendazim LC-ESI-ITFT , positive-QTOFsplash10-03di-0900000000-007ce1c2131b034a41822017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Carbendazim LC-ESI-ITFT , positive-QTOFsplash10-03di-0900000000-007ce1c2131b034a41822017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Carbendazim LC-ESI-QFT , positive-QTOFsplash10-03di-0900000000-8f8ad13c0f401efa32e12017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbendazim 10V, Positive-QTOFsplash10-0006-0900000000-8f94ad998218e7c8abef2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbendazim 20V, Positive-QTOFsplash10-01q9-0900000000-d0300c3c3948b07bf1a62017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbendazim 40V, Positive-QTOFsplash10-001i-1900000000-64023674830421466f702017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbendazim 10V, Negative-QTOFsplash10-0a4l-2900000000-efc6d5d10e75b8d522072017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbendazim 20V, Negative-QTOFsplash10-0a4i-1900000000-30793d33e9633e88a7442017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbendazim 40V, Negative-QTOFsplash10-001l-4900000000-e86721cd79188af2103f2017-07-26Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB13009
Phenol Explorer Compound IDNot Available
FooDB IDFDB008442
KNApSAcK IDNot Available
Chemspider ID23741
KEGG Compound IDC10897
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCarbendazim
METLIN IDNot Available
PubChem Compound25429
PDB IDNot Available
ChEBI ID3392
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1227191
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Narayana KJ, Prabhakar P, Vijayalakshmi M, Venkateswarlu Y, Krishna PS: Biological activity of phenylpropionic acid isolated from a terrestrial Streptomycetes. Pol J Microbiol. 2007;56(3):191-7. [PubMed:18062653 ]
  2. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .