Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:21:11 UTC

Update Date

2021-09-26 23:01:46 UTC

HMDB ID

HMDB0250348

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Clomazone

Description

Clomazone, also known as FMC57020 or dimethazone, belongs to the class of organic compounds known as chlorobenzenes. Chlorobenzenes are compounds containing one or more chlorine atoms attached to a benzene moiety. Based on a literature review a significant number of articles have been published on Clomazone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Clomazone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Clomazone 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

HMDB0250348
     RDKit          3D
Clomazone
 30 31  0  0  0  0  0  0  0  0999 V2000
    3.2455   -1.3850    0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5469   -0.2280    0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3632    1.0308    0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1878   -0.4871   -1.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8463   -0.2708   -1.4724 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3674    0.3593   -0.4043 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8096    1.2058   -0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0512    0.4713   -0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1187   -0.8789    0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3403   -1.4644    0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5293   -0.7259    0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4556    0.6235    0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2337    1.1847   -0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1986    2.9243   -0.4964 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2086    0.0376    0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8201    0.0060    1.8988 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1998   -1.5414    0.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6517   -2.3031    0.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4866   -1.1042    1.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8282    1.2644   -0.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7165    1.9217    0.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1277    0.9841    1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213   -1.5610   -1.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8230    0.1335   -1.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7489    2.0418    0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8993    1.6771   -1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1858   -1.4218    0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4114   -2.5133    0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4874   -1.1759    0.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3708    1.1950    0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  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
  6 15  1  0
 15 16  2  0
 15  2  1  0
 13  8  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  7 25  1  0
  7 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  0
M  END

 
  Mrv0541 09261217472D          
 
 16 17  0  0  0  0            999 V2000
   15.1435  -11.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8880  -10.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5581  -10.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2282  -10.6440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9686  -11.4284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0699  -10.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0699  -11.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3531  -11.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6405  -11.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6405  -10.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3531  -10.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9347  -10.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3609   -9.4009    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.5252   -9.3304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4842   -9.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3059  -11.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  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
 11  6  1  0  0  0  0
 10 12  1  0  0  0  0
 12  4  1  0  0  0  0
  1  2  1  0  0  0  0
 11 13  1  0  0  0  0
  2  3  1  0  0  0  0
  3 14  2  0  0  0  0
  3  4  1  0  0  0  0
  2 15  1  0  0  0  0
  4  5  1  0  0  0  0
  2 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250348

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CON(CC2=C(Cl)C=CC=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3

> <INCHI_KEY>
KIEDNEWSYUYDSN-UHFFFAOYSA-N

> <FORMULA>
C12H14ClNO2

> <MOLECULAR_WEIGHT>
239.698

> <EXACT_MASS>
239.071306404

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.850046150008616

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
2.9340268660000004

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.672031087738115

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
62.242700000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gamit

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0250348
     RDKit          3D
Clomazone
 30 31  0  0  0  0  0  0  0  0999 V2000
    3.2455   -1.3850    0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5469   -0.2280    0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3632    1.0308    0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1878   -0.4871   -1.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8463   -0.2708   -1.4724 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3674    0.3593   -0.4043 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8096    1.2058   -0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0512    0.4713   -0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1187   -0.8789    0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3403   -1.4644    0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5293   -0.7259    0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4556    0.6235    0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2337    1.1847   -0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1986    2.9243   -0.4964 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2086    0.0376    0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8201    0.0060    1.8988 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1998   -1.5414    0.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6517   -2.3031    0.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4866   -1.1042    1.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8282    1.2644   -0.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7165    1.9217    0.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1277    0.9841    1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213   -1.5610   -1.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8230    0.1335   -1.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7489    2.0418    0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8993    1.6771   -1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1858   -1.4218    0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4114   -2.5133    0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4874   -1.1759    0.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3708    1.1950    0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  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
  6 15  1  0
 15 16  2  0
 15  2  1  0
 13  8  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  7 25  1  0
  7 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  0
M  END

HEADER    PROTEIN                                 26-SEP-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-SEP-12         0                                  
HETATM    1  C   UNK     0      28.268 -21.333   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      27.791 -19.869   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      29.042 -18.957   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      30.293 -19.869   0.000  0.00  0.00           N+0
HETATM    5  O   UNK     0      29.808 -21.333   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      35.597 -19.855   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      35.597 -21.395   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      34.259 -22.169   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      32.929 -21.395   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      32.929 -19.855   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      34.259 -19.089   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      31.611 -19.096   0.000  0.00  0.00           C+0
HETATM   13 Cl   UNK     0      34.274 -17.548   0.000  0.00  0.00          Cl+0
HETATM   14  O   UNK     0      28.980 -17.417   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      27.037 -18.523   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      26.704 -20.954   0.000  0.00  0.00           C+0
CONECT    1    5    2                                                       
CONECT    2    1    3   15   16                                             
CONECT    3    2   14    4                                                  
CONECT    4   12    3    5                                                  
CONECT    5    1    4                                                       
CONECT    6    7   11                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10    6   13                                                  
CONECT   12   10    4                                                       
CONECT   13   11                                                            
CONECT   14    3                                                            
CONECT   15    2                                                            
CONECT   16    2                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0250348
HETATM    1  C1  UNL     1       3.245  -1.385   0.768  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.547  -0.228   0.110  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.363   1.031   0.229  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.188  -0.487  -1.318  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.846  -0.271  -1.472  1.00  0.00           O  
HETATM    6  N1  UNL     1       0.367   0.359  -0.404  1.00  0.00           N  
HETATM    7  C5  UNL     1      -0.810   1.206  -0.435  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.051   0.471  -0.166  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.119  -0.879   0.091  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.340  -1.464   0.331  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.529  -0.726   0.322  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.456   0.623   0.064  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.234   1.185  -0.171  1.00  0.00           C  
HETATM   14 CL1  UNL     1      -3.199   2.924  -0.496  1.00  0.00          CL  
HETATM   15  C12 UNL     1       1.209   0.038   0.695  1.00  0.00           C  
HETATM   16  O2  UNL     1       0.820   0.006   1.899  1.00  0.00           O  
HETATM   17  H1  UNL     1       4.200  -1.541   0.232  1.00  0.00           H  
HETATM   18  H2  UNL     1       2.652  -2.303   0.677  1.00  0.00           H  
HETATM   19  H3  UNL     1       3.487  -1.104   1.799  1.00  0.00           H  
HETATM   20  H4  UNL     1       3.828   1.264  -0.753  1.00  0.00           H  
HETATM   21  H5  UNL     1       2.716   1.922   0.466  1.00  0.00           H  
HETATM   22  H6  UNL     1       4.128   0.984   1.014  1.00  0.00           H  
HETATM   23  H7  UNL     1       2.421  -1.561  -1.535  1.00  0.00           H  
HETATM   24  H8  UNL     1       2.823   0.134  -1.984  1.00  0.00           H  
HETATM   25  H9  UNL     1      -0.749   2.042   0.291  1.00  0.00           H  
HETATM   26  H10 UNL     1      -0.899   1.677  -1.440  1.00  0.00           H  
HETATM   27  H11 UNL     1      -1.186  -1.422   0.092  1.00  0.00           H  
HETATM   28  H12 UNL     1      -3.411  -2.513   0.532  1.00  0.00           H  
HETATM   29  H13 UNL     1      -5.487  -1.176   0.508  1.00  0.00           H  
HETATM   30  H14 UNL     1      -5.371   1.195   0.056  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    4   15
CONECT    3   20   21   22
CONECT    4    5   23   24
CONECT    5    6
CONECT    6    7   15
CONECT    7    8   25   26
CONECT    8    9    9   13
CONECT    9   10   27
CONECT   10   11   11   28
CONECT   11   12   29
CONECT   12   13   13   30
CONECT   13   14
CONECT   15   16   16
END

HMDB0250348
     RDKit          3D
Clomazone
 30 31  0  0  0  0  0  0  0  0999 V2000
    3.2455   -1.3850    0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5469   -0.2280    0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3632    1.0308    0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1878   -0.4871   -1.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8463   -0.2708   -1.4724 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3674    0.3593   -0.4043 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8096    1.2058   -0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0512    0.4713   -0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1187   -0.8789    0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3403   -1.4644    0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5293   -0.7259    0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4556    0.6235    0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2337    1.1847   -0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1986    2.9243   -0.4964 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2086    0.0376    0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8201    0.0060    1.8988 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1998   -1.5414    0.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6517   -2.3031    0.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4866   -1.1042    1.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8282    1.2644   -0.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7165    1.9217    0.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1277    0.9841    1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213   -1.5610   -1.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8230    0.1335   -1.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7489    2.0418    0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8993    1.6771   -1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1858   -1.4218    0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4114   -2.5133    0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4874   -1.1759    0.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3708    1.1950    0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  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
  6 15  1  0
 15 16  2  0
 15  2  1  0
 13  8  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  7 25  1  0
  7 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Dimethazone	ChEBI
FMC57020	ChEBI
Command herbicide	MeSH
2-(2-Chlorophenyl)methyl-4,4-dimethyl-3-isoxazolidinone	MeSH

Chemical Formula

C₁₂H₁₄ClNO₂

Average Molecular Weight

239.698

Monoisotopic Molecular Weight

239.071306404

IUPAC Name

2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one

Traditional Name

gamit

CAS Registry Number

Not Available

SMILES

CC1(C)CON(CC2=C(Cl)C=CC=C2)C1=O

InChI Identifier

InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3

InChI Key

KIEDNEWSYUYDSN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as chlorobenzenes. Chlorobenzenes are compounds containing one or more chlorine atoms attached to a benzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Halobenzenes

Direct Parent

Chlorobenzenes

Alternative Parents

Substituents

Chlorobenzene
Aryl chloride
Aryl halide
Oxazolidinone
Isoxazolidine
Carboxylic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

monochlorobenzenes (CHEBI:3751 )
oxazolidinone (CHEBI:3751 )
Pesticides (C11095 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Cellular substructure

Membrane (HMDB: HMDB0250348)

Organelle

Mitochondrion (HMDB: HMDB0250348)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Metabolic Pathways (HMDB: HMDB0250348)
Brassinosteroid Biosynthesis (HMDB: HMDB0250348)

Biochemical process

Cell cycle (HMDB: HMDB0250348)

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	2.39	ALOGPS
logP	2.93	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	29.54 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	62.24 m³·mol⁻¹	ChemAxon
Polarizability	23.85 Å³	ChemAxon
Number of Rings	2	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]+	147.039	30932474
DeepCCS	[M-H]-	144.681	30932474
DeepCCS	[M-2H]-	179.187	30932474
DeepCCS	[M+Na]+	154.393	30932474
AllCCS	[M+H]+	150.4	32859911
AllCCS	[M+H-H2O]+	146.5	32859911
AllCCS	[M+NH4]+	154.1	32859911
AllCCS	[M+Na]+	155.1	32859911
AllCCS	[M-H]-	153.9	32859911
AllCCS	[M+Na-2H]-	154.1	32859911
AllCCS	[M+HCOO]-	154.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Clomazone	CC1(C)CON(CC2=C(Cl)C=CC=C2)C1=O	2569.4	Standard polar	33892256
Clomazone	CC1(C)CON(CC2=C(Cl)C=CC=C2)C1=O	1879.5	Standard non polar	33892256
Clomazone	CC1(C)CON(CC2=C(Cl)C=CC=C2)C1=O	1706.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Clomazone GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-2900000000-a1981ba7dec391945784	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clomazone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-004i-9830000000-9cf3f649b17ccf053ad4	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 - Clomazone 90V, Positive-QTOF	splash10-004i-3900000000-350007e30c5112747c7a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Clomazone 60V, Positive-QTOF	splash10-004i-0900000000-41a47a03c6132fd443c7	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Clomazone 15V, Positive-QTOF	splash10-002f-0890000000-d573cf4758b64fe964f6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Clomazone 45V, Positive-QTOF	splash10-004i-0900000000-1cc09b9ed52338cfc5f8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Clomazone 35V, Positive-QTOF	splash10-004i-0920000000-e61184f83d6352dd2c7e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Clomazone 75V, Positive-QTOF	splash10-004i-0900000000-ba7df231800a054aa38e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Clomazone 90V, Positive-QTOF	splash10-004i-1900000000-585c7367e6e33133d3ec	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Clomazone 50V, Positive-QTOF	splash10-004i-0900000000-a17cf8e38af803e06264	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Clomazone 10V, Positive-QTOF	splash10-0006-0190000000-314d3bf14723356133eb	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Clomazone 75V, Positive-QTOF	splash10-004i-0900000000-d7e53f3b97e70bcd60c3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Clomazone 30V, Positive-QTOF	splash10-004l-0970000000-c4052e3aa0f22d66386e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Clomazone 15V, Positive-QTOF	splash10-0006-0090000000-47e3588762819098f4c1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Clomazone 60V, Positive-QTOF	splash10-004i-0900000000-82bab655670ea4f2122b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Clomazone 20V, Positive-QTOF	splash10-004i-0900000000-75eb017cf69dd9d517ff	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Clomazone 40V, Positive-QTOF	splash10-004i-0900000000-ca2bcf23b26f0b440b00	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Clomazone 35V, Positive-QTOF	splash10-004i-0900000000-df75bbea51ca00b7e3ba	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Clomazone 55V, Positive-QTOF	splash10-004i-0900000000-8b51e3a663a2ad4b77ed	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Clomazone 30V, Positive-QTOF	splash10-004i-0900000000-5a93bb1e98ca1d543da1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Clomazone 60V, Positive-QTOF	splash10-004i-0900000000-9bcd93bbc090f18baab8	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clomazone 10V, Positive-QTOF	splash10-0006-0090000000-c4eaff49a13d156c87fe	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clomazone 20V, Positive-QTOF	splash10-0006-0290000000-2893f8a6e8fa2912acb1	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clomazone 40V, Positive-QTOF	splash10-0006-4910000000-ee2e84dbc1cb0582c260	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clomazone 10V, Negative-QTOF	splash10-000i-0090000000-af3668f39810af36cef5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clomazone 20V, Negative-QTOF	splash10-000i-3090000000-7f8cef2d439ba54bc30b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clomazone 40V, Negative-QTOF	splash10-01b9-9700000000-0eb0c8e5280888631366	2016-08-03	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

49469

KEGG Compound ID

C11095

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Clomazone

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

3751

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1342081

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 Clomazone (HMDB0250348)

MOL for HMDB0250348 (Clomazone)

3D MOL for HMDB0250348 (Clomazone)

3D SDF for HMDB0250348 (Clomazone)

3D-SDF for HMDB0250348 (Clomazone)

PDB for HMDB0250348 (Clomazone)

3D PDB for HMDB0250348 (Clomazone)

SMILES for HMDB0250348 (Clomazone)

INCHI for HMDB0250348 (Clomazone)

Structure for HMDB0250348 (Clomazone)

3D Structure for HMDB0250348 (Clomazone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra