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Showing metabocard for Linuron (HMDB0254109)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 13:15:25 UTC
Update Date2021-09-26 23:07:53 UTC
HMDB IDHMDB0254109
Secondary Accession NumbersNone
Metabolite Identification
Common NameLinuron
DescriptionLinuron, also known as afalon, belongs to the class of organic compounds known as n-phenylureas. N-phenylureas are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group. It is known to inhibit photosynthesis (photosystem II). Linuron is a weak competitive inhibitor of androgen receptor binding and it inhibits androgen-induced gene expression in vitro. Linuron is an extremely weak basic (essentially neutral) compound (based on its pKa). Linuron is a potentially toxic compound. Linuron affects the male reproductive system of the offspring after maternal exposure during mid and late pregnancy. Linuron is an herbicide for the pre- and post-emergence control of annual grass and broad-leaved weeds using selective and systemic action with contact and residual action. This may partially contribute to the malformations of androgen-dependent tissues in male rats. This compound has been identified in human blood as reported by (PMID: 31557052 ). Linuron is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Linuron 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0254109 (Linuron)

 
  Mrv0541 09271209192D          
 
 15 15  0  0  0  0            999 V2000
   14.8308   -9.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8308  -10.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5475  -10.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2601  -10.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2601   -9.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5475   -9.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9700   -9.1552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6830   -9.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3961   -9.1511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1050   -9.5573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6789  -10.3864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3919   -8.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1177  -10.8011    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.5809  -11.6302    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.8181   -9.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  7  8  1  0  0  0  0
  2  3  1  0  0  0  0
  8  9  1  0  0  0  0
  3  4  2  0  0  0  0
  9 10  1  0  0  0  0
  4  5  1  0  0  0  0
  8 11  2  0  0  0  0
  5  6  2  0  0  0  0
  9 12  1  0  0  0  0
  6  1  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  5  7  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
Download

3D MOL for HMDB0254109 (Linuron)

HMDB0254109
     RDKit          3D
Linuron
 25 25  0  0  0  0  0  0  0  0999 V2000
   -3.7123   -1.0288   -0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5610   -0.5413   -0.6567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1471    0.6364   -0.1850 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0626    1.7536    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7677    0.8192    0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3775    1.9149    0.5818 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0952   -0.3011   -0.1168 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4792   -0.3235    0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0918    0.5880    0.9416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4848    0.5216    1.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2114   -0.4294    0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9609   -0.5285    0.5431 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5660   -1.3185   -0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4570   -2.5469   -1.3113 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2195   -1.2802   -0.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0211   -0.3840    0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5430   -1.1769   -0.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4652   -2.0316    0.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0278    2.0597    1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0745    1.5515   -0.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6787    2.6276   -0.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3421   -1.1877   -0.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5451    1.3515    1.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9524    1.2425    1.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7174   -1.9883   -1.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15  8  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  4 20  1  0
  4 21  1  0
  7 22  1  0
  9 23  1  0
 10 24  1  0
 15 25  1  0
M  END
Download

3D SDF for HMDB0254109 (Linuron)

 
  Mrv0541 09271209192D          
 
 15 15  0  0  0  0            999 V2000
   14.8308   -9.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8308  -10.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5475  -10.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2601  -10.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2601   -9.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5475   -9.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9700   -9.1552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6830   -9.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3961   -9.1511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1050   -9.5573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6789  -10.3864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3919   -8.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1177  -10.8011    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.5809  -11.6302    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.8181   -9.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  7  8  1  0  0  0  0
  2  3  1  0  0  0  0
  8  9  1  0  0  0  0
  3  4  2  0  0  0  0
  9 10  1  0  0  0  0
  4  5  1  0  0  0  0
  8 11  2  0  0  0  0
  5  6  2  0  0  0  0
  9 12  1  0  0  0  0
  6  1  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  5  7  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254109

> <DATABASE_NAME>
hmdb

> <SMILES>
CON(C)C(=O)NC1=CC=C(Cl)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)

> <INCHI_KEY>
XKJMBINCVNINCA-UHFFFAOYSA-N

> <FORMULA>
C9H10Cl2N2O2

> <MOLECULAR_WEIGHT>
249.094

> <EXACT_MASS>
248.011932988

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.25931897872309

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3,4-dichlorophenyl)-3-methoxy-3-methylurea

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
2.6839550633333333

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.938887825222496

> <JCHEM_PKA_STRONGEST_BASIC>
-4.680110919015409

> <JCHEM_POLAR_SURFACE_AREA>
41.57

> <JCHEM_REFRACTIVITY>
60.3509

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
linuron

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0254109 (Linuron)

HMDB0254109
     RDKit          3D
Linuron
 25 25  0  0  0  0  0  0  0  0999 V2000
   -3.7123   -1.0288   -0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5610   -0.5413   -0.6567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1471    0.6364   -0.1850 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0626    1.7536    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7677    0.8192    0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3775    1.9149    0.5818 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0952   -0.3011   -0.1168 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4792   -0.3235    0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0918    0.5880    0.9416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4848    0.5216    1.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2114   -0.4294    0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9609   -0.5285    0.5431 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5660   -1.3185   -0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4570   -2.5469   -1.3113 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2195   -1.2802   -0.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0211   -0.3840    0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5430   -1.1769   -0.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4652   -2.0316    0.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0278    2.0597    1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0745    1.5515   -0.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6787    2.6276   -0.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3421   -1.1877   -0.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5451    1.3515    1.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9524    1.2425    1.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7174   -1.9883   -1.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15  8  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  4 20  1  0
  4 21  1  0
  7 22  1  0
  9 23  1  0
 10 24  1  0
 15 25  1  0
M  END
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PDB for HMDB0254109 (Linuron)

HEADER    PROTEIN                                 27-SEP-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-12         0                                  
HETATM    1  C   UNK     0      27.684 -17.856   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      27.684 -19.396   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      29.022 -20.170   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      30.352 -19.396   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      30.352 -17.856   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      29.022 -17.090   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      31.677 -17.090   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      33.008 -17.848   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      34.339 -17.082   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0      35.663 -17.840   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      33.001 -19.388   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      34.332 -15.542   0.000  0.00  0.00           C+0
HETATM   13 Cl   UNK     0      26.353 -20.162   0.000  0.00  0.00          Cl+0
HETATM   14 Cl   UNK     0      29.084 -21.710   0.000  0.00  0.00          Cl+0
HETATM   15  C   UNK     0      36.994 -17.067   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   13                                                  
CONECT    3    2    4   14                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    8    5                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9   15                                                       
CONECT   11    8                                                            
CONECT   12    9                                                            
CONECT   13    2                                                            
CONECT   14    3                                                            
CONECT   15   10                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END
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3D PDB for HMDB0254109 (Linuron)

COMPND    HMDB0254109
HETATM    1  C1  UNL     1      -3.712  -1.029  -0.045  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.561  -0.541  -0.657  1.00  0.00           O  
HETATM    3  N1  UNL     1      -2.147   0.636  -0.185  1.00  0.00           N  
HETATM    4  C2  UNL     1      -3.063   1.754   0.009  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.768   0.819   0.126  1.00  0.00           C  
HETATM    6  O2  UNL     1      -0.378   1.915   0.582  1.00  0.00           O  
HETATM    7  N2  UNL     1       0.095  -0.301  -0.117  1.00  0.00           N  
HETATM    8  C4  UNL     1       1.479  -0.323   0.116  1.00  0.00           C  
HETATM    9  C5  UNL     1       2.092   0.588   0.942  1.00  0.00           C  
HETATM   10  C6  UNL     1       3.485   0.522   1.077  1.00  0.00           C  
HETATM   11  C7  UNL     1       4.211  -0.429   0.402  1.00  0.00           C  
HETATM   12 CL1  UNL     1       5.961  -0.528   0.543  1.00  0.00          CL  
HETATM   13  C8  UNL     1       3.566  -1.319  -0.412  1.00  0.00           C  
HETATM   14 CL2  UNL     1       4.457  -2.547  -1.311  1.00  0.00          CL  
HETATM   15  C9  UNL     1       2.219  -1.280  -0.564  1.00  0.00           C  
HETATM   16  H1  UNL     1      -4.021  -0.384   0.794  1.00  0.00           H  
HETATM   17  H2  UNL     1      -4.543  -1.177  -0.801  1.00  0.00           H  
HETATM   18  H3  UNL     1      -3.465  -2.032   0.361  1.00  0.00           H  
HETATM   19  H4  UNL     1      -3.028   2.060   1.067  1.00  0.00           H  
HETATM   20  H5  UNL     1      -4.074   1.551  -0.350  1.00  0.00           H  
HETATM   21  H6  UNL     1      -2.679   2.628  -0.593  1.00  0.00           H  
HETATM   22  H7  UNL     1      -0.342  -1.188  -0.489  1.00  0.00           H  
HETATM   23  H8  UNL     1       1.545   1.351   1.505  1.00  0.00           H  
HETATM   24  H9  UNL     1       3.952   1.242   1.732  1.00  0.00           H  
HETATM   25  H10 UNL     1       1.717  -1.988  -1.210  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3
CONECT    3    4    5
CONECT    4   19   20   21
CONECT    5    6    6    7
CONECT    7    8   22
CONECT    8    9    9   15
CONECT    9   10   23
CONECT   10   11   11   24
CONECT   11   12   13
CONECT   13   14   15   15
CONECT   15   25
END
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SMILES for HMDB0254109 (Linuron)

CON(C)C(=O)NC1=CC=C(Cl)C(Cl)=C1
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INCHI for HMDB0254109 (Linuron)

InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Methoxy-1-methyl-3-(3,4-dichlorophenyl)ureaChEBI
3-(3,4-Dichlorophenyl)-1-methoxy-1-methylureaChEBI
N'-(3,4-dichlorophenyl)-N-methoxy-N-methyl ureaChEBI
AfalonMeSH
Chemical FormulaC9H10Cl2N2O2
Average Molecular Weight249.094
Monoisotopic Molecular Weight248.011932988
IUPAC Name1-(3,4-dichlorophenyl)-3-methoxy-3-methylurea
Traditional Namelinuron
CAS Registry NumberNot Available
SMILES
CON(C)C(=O)NC1=CC=C(Cl)C(Cl)=C1
InChI Identifier
InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)
InChI KeyXKJMBINCVNINCA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-phenylureas. N-phenylureas are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassN-phenylureas
Direct ParentN-phenylureas
Alternative Parents
Substituents
  • N-phenylurea
  • 1,2-dichlorobenzene
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Carbonic acid derivative
  • Organic nitrogen compound
  • Organochloride
  • Organohalogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.82ALOGPS
logP2.68ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)11.94ChemAxon
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area41.57 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity60.35 m³·mol⁻¹ChemAxon
Polarizability23.26 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+149.18330932474
DeepCCS[M-H]-146.82530932474
DeepCCS[M-2H]-180.89730932474
DeepCCS[M+Na]+155.62230932474
AllCCS[M+H]+150.532859911
AllCCS[M+H-H2O]+146.832859911
AllCCS[M+NH4]+153.932859911
AllCCS[M+Na]+154.832859911
AllCCS[M-H]-149.632859911
AllCCS[M+Na-2H]-150.232859911
AllCCS[M+HCOO]-151.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
LinuronCON(C)C(=O)NC1=CC=C(Cl)C(Cl)=C12956.9Standard polar33892256
LinuronCON(C)C(=O)NC1=CC=C(Cl)C(Cl)=C11896.5Standard non polar33892256
LinuronCON(C)C(=O)NC1=CC=C(Cl)C(Cl)=C11983.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Linuron,1TMS,isomer #1CON(C)C(=O)N(C1=CC=C(Cl)C(Cl)=C1)[Si](C)(C)C1882.7Semi standard non polar33892256
Linuron,1TMS,isomer #1CON(C)C(=O)N(C1=CC=C(Cl)C(Cl)=C1)[Si](C)(C)C1977.6Standard non polar33892256
Linuron,1TMS,isomer #1CON(C)C(=O)N(C1=CC=C(Cl)C(Cl)=C1)[Si](C)(C)C2304.7Standard polar33892256
Linuron,1TBDMS,isomer #1CON(C)C(=O)N(C1=CC=C(Cl)C(Cl)=C1)[Si](C)(C)C(C)(C)C2118.7Semi standard non polar33892256
Linuron,1TBDMS,isomer #1CON(C)C(=O)N(C1=CC=C(Cl)C(Cl)=C1)[Si](C)(C)C(C)(C)C2198.8Standard non polar33892256
Linuron,1TBDMS,isomer #1CON(C)C(=O)N(C1=CC=C(Cl)C(Cl)=C1)[Si](C)(C)C(C)(C)C2415.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Linuron GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-3910000000-06403414f74cd43e045e2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Linuron GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-03di-9200000000-02a9a624235ddb48448d2014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Linuron 55V, Positive-QTOFsplash10-053r-0900000000-58defb2ae9c51a83691e2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Linuron 45V, Positive-QTOFsplash10-0a59-0900000000-fc28f465e47143fb59272021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Linuron 60V, Positive-QTOFsplash10-0a59-0900000000-63e2a0b93419ffc4eafb2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Linuron 35V, Positive-QTOFsplash10-0bu1-1930000000-ab84eba117f7c5ab98ad2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Linuron 40V, Negative-QTOFsplash10-0f6t-0890000000-f1b31df027603c7cd8782021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Linuron 30V, Positive-QTOFsplash10-0a5a-0940000000-4c2350ca6138da576cdf2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Linuron 55V, Positive-QTOFsplash10-0a59-0900000000-248384e486fe000666782021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Linuron 75V, Positive-QTOFsplash10-06si-0900000000-7190cc3af8bf9fde6ef92021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Linuron 15V, Positive-QTOFsplash10-0002-0190000000-43475d3d09de3d66940a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Linuron 15V, Negative-QTOFsplash10-0a4i-0910000000-f709c06637f21ffef2802021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Linuron 80V, Positive-QTOFsplash10-01q9-0900000000-c2ba2c42df804483c4bf2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Linuron 35V, Positive-QTOFsplash10-053r-0900000000-5f48adbb98c12803d6082021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Linuron 30V, Negative-QTOFsplash10-0a4i-0910000000-59ba8adaef398a8bd29a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Linuron 45V, Negative-QTOFsplash10-0a4i-0920000000-4e379a2e3c68a80a9f392021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Linuron 75V, Negative-QTOFsplash10-03dj-0970000000-7fc321d13458dd5f03f22021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Linuron 60V, Negative-QTOFsplash10-0bt9-0950000000-3807c2876fc72308cc652021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Linuron 50V, Positive-QTOFsplash10-001i-0900000000-d7ad86577f8019000d682021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Linuron 90V, Negative-QTOFsplash10-0002-0910000000-5f4398f81ba0940aa1382021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Linuron 30V, Positive-QTOFsplash10-08gi-0900000000-844c0e7b8f1bae30354d2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linuron 10V, Positive-QTOFsplash10-0002-2390000000-69016a05781705508d3e2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linuron 20V, Positive-QTOFsplash10-03di-9340000000-21d61a1ea4afdade4fdf2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linuron 40V, Positive-QTOFsplash10-000i-8900000000-3ceff76441f309a846322016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linuron 10V, Negative-QTOFsplash10-0002-1090000000-09719403e6831b7d7ae52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linuron 20V, Negative-QTOFsplash10-02tj-1490000000-00d02fd3109d9782a7cc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linuron 40V, Negative-QTOFsplash10-0550-9700000000-8e7c824eb58d822210ad2016-08-03Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC11007
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkLinuron
METLIN IDNot Available
PubChem Compound9502
PDB IDNot Available
ChEBI ID6482
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]