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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:20:36 UTC

Update Date

2021-09-26 23:01:45 UTC

HMDB ID

HMDB0250338

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cloethocarb

Description

Cloethocarb belongs to the class of organic compounds known as phenyl methylcarbamates. These are aromatic compounds containing a methylcarbamic acid esterified with a phenyl group. Cloethocarb is an extremely weak basic (essentially neutral) compound (based on its pKa). Cloethocarb is a potentially toxic compound. A cholinesterase inhibitor suppresses the action of acetylcholine esterase. Atropine can be used as an antidote in conjunction with pralidoxime or other pyridinium oximes (such as trimedoxime or obidoxime), though the use of '-oximes' has been found to be of no benefit, or possibly harmful, in at least two meta-analyses. When this occurs symptoms such as muscle weakness, fatigue, muscle cramps, fasciculation, and paralysis can be seen. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cloethocarb is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cloethocarb 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

HMDB0250338
     RDKit          3D
Cloethocarb
 31 31  0  0  0  0  0  0  0  0999 V2000
    1.5738    3.9171   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4757    2.5815   -0.3996 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3823    1.2911   -0.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3430    0.4400   -0.7081 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1223    0.7304   -1.2239 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2728   -0.6369   -1.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7908   -1.0144   -2.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9459   -2.3513   -3.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5647   -3.2779   -2.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0481   -2.9224   -0.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1142   -1.5540   -0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077   -1.1424    0.5769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0868   -0.8329    1.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5117   -1.5513    1.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4449   -0.8917    0.4506 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1994    0.3967    2.0843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2580    1.5354    2.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3555    4.6235   -0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6698    4.1362    0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4725    4.2933    0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8325    2.4264   -0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0828   -0.2478   -3.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3512   -2.6372   -3.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7045   -4.3271   -2.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2365   -3.6542   -0.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5221   -1.4353    2.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9480   -1.3816    2.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2611   -2.6033    1.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6950    1.6902    3.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8553    2.3283    1.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2473    2.0716    2.5912 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
 14 15  1  0
 13 16  1  0
 16 17  1  0
 11  6  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 13 26  1  0
 14 27  1  0
 14 28  1  0
 17 29  1  0
 17 30  1  0
 17 31  1  0
M  END

  Mrv0541 02241204322D          

 17 17  0  0  0  0            999 V2000
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 N   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
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   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
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 Cl  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    2.4750    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  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250338

> <DATABASE_NAME>
hmdb

> <SMILES>
CNC(=O)OC1=CC=CC=C1OC(CCl)OC

> <INCHI_IDENTIFIER>
InChI=1S/C11H14ClNO4/c1-13-11(14)17-9-6-4-3-5-8(9)16-10(7-12)15-2/h3-6,10H,7H2,1-2H3,(H,13,14)

> <INCHI_KEY>
PITWUHDDNUVBPT-UHFFFAOYSA-N

> <FORMULA>
C11H14ClNO4

> <MOLECULAR_WEIGHT>
259.686

> <EXACT_MASS>
259.061135648

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
24.843063369085943

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-chloro-1-methoxyethoxy)phenyl N-methylcarbamate

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
2.2563584626666664

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.764055716669755

> <JCHEM_PKA_STRONGEST_BASIC>
-4.237211687515602

> <JCHEM_POLAR_SURFACE_AREA>
56.790000000000006

> <JCHEM_REFRACTIVITY>
62.35140000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cloethocarb

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250338
     RDKit          3D
Cloethocarb
 31 31  0  0  0  0  0  0  0  0999 V2000
    1.5738    3.9171   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4757    2.5815   -0.3996 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3823    1.2911   -0.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3430    0.4400   -0.7081 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1223    0.7304   -1.2239 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2728   -0.6369   -1.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7908   -1.0144   -2.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9459   -2.3513   -3.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5647   -3.2779   -2.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0481   -2.9224   -0.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1142   -1.5540   -0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077   -1.1424    0.5769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0868   -0.8329    1.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5117   -1.5513    1.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4449   -0.8917    0.4506 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1994    0.3967    2.0843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2580    1.5354    2.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3555    4.6235   -0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6698    4.1362    0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4725    4.2933    0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8325    2.4264   -0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0828   -0.2478   -3.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3512   -2.6372   -3.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7045   -4.3271   -2.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2365   -3.6542   -0.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5221   -1.4353    2.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9480   -1.3816    2.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2611   -2.6033    1.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6950    1.6902    3.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8553    2.3283    1.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2473    2.0716    2.5912 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
 14 15  1  0
 13 16  1  0
 16 17  1  0
 11  6  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 13 26  1  0
 14 27  1  0
 14 28  1  0
 17 29  1  0
 17 30  1  0
 17 31  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       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       6.668   2.310   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   15 Cl   UNK     0      -1.334   6.930   0.000  0.00  0.00          Cl+0
HETATM   16  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.667   4.620   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   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17                                                       
CONECT   17   16                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

COMPND    HMDB0250338
HETATM    1  C1  UNL     1       1.574   3.917  -0.037  1.00  0.00           C  
HETATM    2  N1  UNL     1       1.476   2.582  -0.400  1.00  0.00           N  
HETATM    3  C2  UNL     1       1.382   1.291  -0.749  1.00  0.00           C  
HETATM    4  O1  UNL     1       2.343   0.440  -0.708  1.00  0.00           O  
HETATM    5  O2  UNL     1       0.122   0.730  -1.224  1.00  0.00           O  
HETATM    6  C3  UNL     1       0.273  -0.637  -1.536  1.00  0.00           C  
HETATM    7  C4  UNL     1       0.791  -1.014  -2.750  1.00  0.00           C  
HETATM    8  C5  UNL     1       0.946  -2.351  -3.055  1.00  0.00           C  
HETATM    9  C6  UNL     1       0.565  -3.278  -2.104  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.048  -2.922  -0.893  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.114  -1.554  -0.575  1.00  0.00           C  
HETATM   12  O3  UNL     1      -0.608  -1.142   0.577  1.00  0.00           O  
HETATM   13  C9  UNL     1      -1.087  -0.833   1.719  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.512  -1.551   1.802  1.00  0.00           C  
HETATM   15 CL1  UNL     1      -3.445  -0.892   0.451  1.00  0.00          CL  
HETATM   16  O4  UNL     1      -1.199   0.397   2.084  1.00  0.00           O  
HETATM   17  C11 UNL     1      -1.258   1.535   2.495  1.00  0.00           C  
HETATM   18  H1  UNL     1       1.355   4.624  -0.900  1.00  0.00           H  
HETATM   19  H2  UNL     1       0.670   4.136   0.643  1.00  0.00           H  
HETATM   20  H3  UNL     1       2.473   4.293   0.505  1.00  0.00           H  
HETATM   21  H4  UNL     1       2.833   2.426  -0.252  1.00  0.00           H  
HETATM   22  H5  UNL     1       1.083  -0.248  -3.484  1.00  0.00           H  
HETATM   23  H6  UNL     1       1.351  -2.637  -3.989  1.00  0.00           H  
HETATM   24  H7  UNL     1       0.704  -4.327  -2.387  1.00  0.00           H  
HETATM   25  H8  UNL     1      -0.236  -3.654  -0.173  1.00  0.00           H  
HETATM   26  H9  UNL     1      -0.522  -1.435   2.548  1.00  0.00           H  
HETATM   27  H10 UNL     1      -2.948  -1.382   2.775  1.00  0.00           H  
HETATM   28  H11 UNL     1      -2.261  -2.603   1.595  1.00  0.00           H  
HETATM   29  H12 UNL     1      -1.695   1.690   3.549  1.00  0.00           H  
HETATM   30  H13 UNL     1      -1.855   2.328   1.878  1.00  0.00           H  
HETATM   31  H14 UNL     1      -0.247   2.072   2.591  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   21
CONECT    3    4    4    5
CONECT    5    6
CONECT    6    7    7   11
CONECT    7    8   22
CONECT    8    9    9   23
CONECT    9   10   24
CONECT   10   11   11   25
CONECT   11   12
CONECT   12   13
CONECT   13   14   16   26
CONECT   14   15   27   28
CONECT   16   17
CONECT   17   29   30   31
END

HMDB0250338
     RDKit          3D
Cloethocarb
 31 31  0  0  0  0  0  0  0  0999 V2000
    1.5738    3.9171   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4757    2.5815   -0.3996 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3823    1.2911   -0.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3430    0.4400   -0.7081 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1223    0.7304   -1.2239 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2728   -0.6369   -1.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7908   -1.0144   -2.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9459   -2.3513   -3.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5647   -3.2779   -2.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0481   -2.9224   -0.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1142   -1.5540   -0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077   -1.1424    0.5769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0868   -0.8329    1.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5117   -1.5513    1.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4449   -0.8917    0.4506 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1994    0.3967    2.0843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2580    1.5354    2.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3555    4.6235   -0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6698    4.1362    0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4725    4.2933    0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8325    2.4264   -0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0828   -0.2478   -3.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3512   -2.6372   -3.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7045   -4.3271   -2.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2365   -3.6542   -0.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5221   -1.4353    2.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9480   -1.3816    2.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2611   -2.6033    1.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6950    1.6902    3.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8553    2.3283    1.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2473    2.0716    2.5912 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
 14 15  1  0
 13 16  1  0
 16 17  1  0
 11  6  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 13 26  1  0
 14 27  1  0
 14 28  1  0
 17 29  1  0
 17 30  1  0
 17 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₁H₁₄ClNO₄

Average Molecular Weight

259.686

Monoisotopic Molecular Weight

259.061135648

IUPAC Name

2-(2-chloro-1-methoxyethoxy)phenyl N-methylcarbamate

Traditional Name

cloethocarb

CAS Registry Number

Not Available

SMILES

CNC(=O)OC1=CC=CC=C1OC(CCl)OC

InChI Identifier

InChI=1S/C11H14ClNO4/c1-13-11(14)17-9-6-4-3-5-8(9)16-10(7-12)15-2/h3-6,10H,7H2,1-2H3,(H,13,14)

InChI Key

PITWUHDDNUVBPT-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
Phenol ether
Carbamic acid ester
Carbonic acid derivative
Acetal
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organic oxygen compound
Carbonyl group
Alkyl halide
Alkyl chloride
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

aromatic ether (CHEBI:82091 )
Carbamate insecticide (C18951 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Cellular substructure

Membrane (HMDB: HMDB0250338)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

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	1.47	ALOGPS
logP	2.26	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	14.76	ChemAxon
pKa (Strongest Basic)	-4.2	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	6	ChemAxon
Refractivity	62.35 m³·mol⁻¹	ChemAxon
Polarizability	24.84 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
DeepCCS	[M+H]+	150.245	30932474
DeepCCS	[M-H]-	147.887	30932474
DeepCCS	[M-2H]-	182.406	30932474
DeepCCS	[M+Na]+	157.107	30932474
AllCCS	[M+H]+	156.2	32859911
AllCCS	[M+H-H2O]+	152.7	32859911
AllCCS	[M+NH4]+	159.5	32859911
AllCCS	[M+Na]+	160.5	32859911
AllCCS	[M-H]-	155.9	32859911
AllCCS	[M+Na-2H]-	156.2	32859911
AllCCS	[M+HCOO]-	156.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cloethocarb	CNC(=O)OC1=CC=CC=C1OC(CCl)OC	2546.5	Standard polar	33892256
Cloethocarb	CNC(=O)OC1=CC=CC=C1OC(CCl)OC	1838.3	Standard non polar	33892256
Cloethocarb	CNC(=O)OC1=CC=CC=C1OC(CCl)OC	1895.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cloethocarb,1TMS,isomer #1	COC(CCl)OC1=CC=CC=C1OC(=O)N(C)[Si](C)(C)C	1921.2	Semi standard non polar	33892256
Cloethocarb,1TMS,isomer #1	COC(CCl)OC1=CC=CC=C1OC(=O)N(C)[Si](C)(C)C	2041.6	Standard non polar	33892256
Cloethocarb,1TMS,isomer #1	COC(CCl)OC1=CC=CC=C1OC(=O)N(C)[Si](C)(C)C	2543.2	Standard polar	33892256
Cloethocarb,1TBDMS,isomer #1	COC(CCl)OC1=CC=CC=C1OC(=O)N(C)[Si](C)(C)C(C)(C)C	2137.4	Semi standard non polar	33892256
Cloethocarb,1TBDMS,isomer #1	COC(CCl)OC1=CC=CC=C1OC(=O)N(C)[Si](C)(C)C(C)(C)C	2223.5	Standard non polar	33892256
Cloethocarb,1TBDMS,isomer #1	COC(CCl)OC1=CC=CC=C1OC(=O)N(C)[Si](C)(C)C(C)(C)C	2653.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cloethocarb GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a59-6920000000-743da959ba72d1c6dce6	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cloethocarb GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cloethocarb 10V, Positive-QTOF	splash10-0n29-8960000000-4f64b3f73eab544ff319	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cloethocarb 20V, Positive-QTOF	splash10-0zfr-8960000000-59995e0480c31f7c4e4f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cloethocarb 40V, Positive-QTOF	splash10-0a4i-9400000000-b4e470a7077c30a946d2	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cloethocarb 10V, Negative-QTOF	splash10-0a4i-9370000000-0c129661acf4581488da	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cloethocarb 20V, Negative-QTOF	splash10-0a4i-9430000000-19ba01854093f018ad2a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cloethocarb 40V, Negative-QTOF	splash10-0a4i-9300000000-738cd4132ce466b181e0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cloethocarb 10V, Positive-QTOF	splash10-0nmi-0950000000-7d198014ee5612dfca82	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cloethocarb 20V, Positive-QTOF	splash10-03di-1910000000-f65b4c93fd442edb2191	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cloethocarb 40V, Positive-QTOF	splash10-0k92-9400000000-01cdc2b4157cb68e7d0b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cloethocarb 10V, Negative-QTOF	splash10-0006-1910000000-2af1211cf59ecff9cf76	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cloethocarb 20V, Negative-QTOF	splash10-0a4i-2900000000-546b1723aa49bbf5c456	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cloethocarb 40V, Negative-QTOF	splash10-0a4l-8900000000-468a27423e2225fe169b	2021-10-12	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

Not Available

KEGG Compound ID

C18951

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

40032

PDB ID

Not Available

ChEBI ID

Not Available

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 Cloethocarb (HMDB0250338)

MOL for HMDB0250338 (Cloethocarb)

3D MOL for HMDB0250338 (Cloethocarb)

3D SDF for HMDB0250338 (Cloethocarb)

3D-SDF for HMDB0250338 (Cloethocarb)

PDB for HMDB0250338 (Cloethocarb)

3D PDB for HMDB0250338 (Cloethocarb)

SMILES for HMDB0250338 (Cloethocarb)

INCHI for HMDB0250338 (Cloethocarb)

Structure for HMDB0250338 (Cloethocarb)

3D Structure for HMDB0250338 (Cloethocarb)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra