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Showing metabocard for Monolinuron (HMDB0254863)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 14:20:20 UTC
Update Date2021-09-26 23:09:12 UTC
HMDB IDHMDB0254863
Secondary Accession NumbersNone
Metabolite Identification
Common NameMonolinuron
Description1-(4-chlorophenyl)-3-methoxy-3-methylurea 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. Based on a literature review very few articles have been published on 1-(4-chlorophenyl)-3-methoxy-3-methylurea. This compound has been identified in human blood as reported by (PMID: 31557052 ). Monolinuron is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Monolinuron 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 HMDB0254863 (Monolinuron)

  Mrv1572004191602192D          

 14 14  0  0  0  0            999 V2000
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -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
    0.7145    1.2375    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
    1.4289    0.8250    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  1  1  0  0  0  0
 12  9  1  0  0  0  0
 13  9  2  0  0  0  0
 14  2  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
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3D MOL for HMDB0254863 (Monolinuron)

HMDB0254863
     RDKit          3D
Monolinuron
 25 25  0  0  0  0  0  0  0  0999 V2000
   -3.5216   -0.0079   -1.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5370   -0.1849   -0.2202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3975   -0.1390    0.4426 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042   -0.1363    1.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0918   -0.1115   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8627   -0.1461   -1.2752 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0373   -0.0474    0.7961 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3978   -0.0466    0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7426   -0.6539   -0.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0710   -0.6005   -1.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0375    0.0530   -0.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7014    0.1232   -1.1990 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6939    0.6656    0.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738    0.6182    1.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7585   -0.6074   -2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5609   -0.3818   -1.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4428    1.0849   -1.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2282   -1.0631    2.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7468   -0.2141    2.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2287    0.7544    2.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0906    0.0072    1.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0647   -1.1919   -1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3302   -1.0900   -2.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4647    1.1739    1.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1565    1.1038    1.9549 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  2  0
 14  8  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  4 19  1  0
  4 20  1  0
  7 21  1  0
  9 22  1  0
 10 23  1  0
 13 24  1  0
 14 25  1  0
M  END
Download

3D SDF for HMDB0254863 (Monolinuron)

  Mrv1572004191602192D          

 14 14  0  0  0  0            999 V2000
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -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
    0.7145    1.2375    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
    1.4289    0.8250    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  1  1  0  0  0  0
 12  9  1  0  0  0  0
 13  9  2  0  0  0  0
 14  2  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254863

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H11ClN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)

> <INCHI_KEY>
LKJPSUCKSLORMF-UHFFFAOYSA-N

> <FORMULA>
C9H11ClN2O2

> <MOLECULAR_WEIGHT>
214.65

> <EXACT_MASS>
214.0509053

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
21.107794882949392

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-chlorophenyl)-3-methoxy-3-methylurea

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
2.079910387

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.11853778579395

> <JCHEM_PKA_STRONGEST_BASIC>
-4.680108424382554

> <JCHEM_POLAR_SURFACE_AREA>
41.57000000000001

> <JCHEM_REFRACTIVITY>
55.5461

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
monolinuron

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0254863 (Monolinuron)

HMDB0254863
     RDKit          3D
Monolinuron
 25 25  0  0  0  0  0  0  0  0999 V2000
   -3.5216   -0.0079   -1.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5370   -0.1849   -0.2202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3975   -0.1390    0.4426 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042   -0.1363    1.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0918   -0.1115   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8627   -0.1461   -1.2752 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0373   -0.0474    0.7961 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3978   -0.0466    0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7426   -0.6539   -0.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0710   -0.6005   -1.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0375    0.0530   -0.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7014    0.1232   -1.1990 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6939    0.6656    0.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738    0.6182    1.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7585   -0.6074   -2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5609   -0.3818   -1.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4428    1.0849   -1.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2282   -1.0631    2.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7468   -0.2141    2.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2287    0.7544    2.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0906    0.0072    1.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0647   -1.1919   -1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3302   -1.0900   -2.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4647    1.1739    1.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1565    1.1038    1.9549 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  2  0
 14  8  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  4 19  1  0
  4 20  1  0
  7 21  1  0
  9 22  1  0
 10 23  1  0
 13 24  1  0
 14 25  1  0
M  END
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PDB for HMDB0254863 (Monolinuron)

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   10 Cl   UNK     0      -1.334   2.310   0.000  0.00  0.00          Cl+0
HETATM   11  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       6.668  -0.770   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   14                                                            
CONECT    3    5    7                                                       
CONECT    4    6    7                                                       
CONECT    5    3    8                                                       
CONECT    6    4    8                                                       
CONECT    7    3    4   10                                                  
CONECT    8    5    6   11                                                  
CONECT    9   11   12   13                                                  
CONECT   10    7                                                            
CONECT   11    8    9                                                       
CONECT   12    1    9   14                                                  
CONECT   13    9                                                            
CONECT   14    2   12                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0254863 (Monolinuron)

COMPND    HMDB0254863
HETATM    1  C1  UNL     1      -3.522  -0.008  -1.553  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.537  -0.185  -0.220  1.00  0.00           O  
HETATM    3  N1  UNL     1      -2.398  -0.139   0.443  1.00  0.00           N  
HETATM    4  C2  UNL     1      -2.604  -0.136   1.904  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.092  -0.111  -0.045  1.00  0.00           C  
HETATM    6  O2  UNL     1      -0.863  -0.146  -1.275  1.00  0.00           O  
HETATM    7  N2  UNL     1       0.037  -0.047   0.796  1.00  0.00           N  
HETATM    8  C4  UNL     1       1.398  -0.047   0.303  1.00  0.00           C  
HETATM    9  C5  UNL     1       1.743  -0.654  -0.871  1.00  0.00           C  
HETATM   10  C6  UNL     1       3.071  -0.600  -1.330  1.00  0.00           C  
HETATM   11  C7  UNL     1       4.037   0.053  -0.619  1.00  0.00           C  
HETATM   12 CL1  UNL     1       5.701   0.123  -1.199  1.00  0.00          CL  
HETATM   13  C8  UNL     1       3.694   0.666   0.564  1.00  0.00           C  
HETATM   14  C9  UNL     1       2.374   0.618   1.030  1.00  0.00           C  
HETATM   15  H1  UNL     1      -2.759  -0.607  -2.050  1.00  0.00           H  
HETATM   16  H2  UNL     1      -4.561  -0.382  -1.912  1.00  0.00           H  
HETATM   17  H3  UNL     1      -3.443   1.085  -1.882  1.00  0.00           H  
HETATM   18  H4  UNL     1      -3.228  -1.063   2.108  1.00  0.00           H  
HETATM   19  H5  UNL     1      -1.747  -0.214   2.515  1.00  0.00           H  
HETATM   20  H6  UNL     1      -3.229   0.754   2.153  1.00  0.00           H  
HETATM   21  H7  UNL     1      -0.091   0.007   1.828  1.00  0.00           H  
HETATM   22  H8  UNL     1       1.065  -1.192  -1.483  1.00  0.00           H  
HETATM   23  H9  UNL     1       3.330  -1.090  -2.274  1.00  0.00           H  
HETATM   24  H10 UNL     1       4.465   1.174   1.114  1.00  0.00           H  
HETATM   25  H11 UNL     1       2.157   1.104   1.955  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3
CONECT    3    4    5
CONECT    4   18   19   20
CONECT    5    6    6    7
CONECT    7    8   21
CONECT    8    9    9   14
CONECT    9   10   22
CONECT   10   11   11   23
CONECT   11   12   13
CONECT   13   14   14   24
CONECT   14   25
END
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SMILES for HMDB0254863 (Monolinuron)

CON(C)C(=O)NC1=CC=C(Cl)C=C1
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INCHI for HMDB0254863 (Monolinuron)

InChI=1S/C9H11ClN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
MonolinuronMeSH
3-(4-Chlorophenyl)-1-methoxy-1-methylureaMeSH
Chemical FormulaC9H11ClN2O2
Average Molecular Weight214.65
Monoisotopic Molecular Weight214.0509053
IUPAC Name1-(4-chlorophenyl)-3-methoxy-3-methylurea
Traditional Namemonolinuron
CAS Registry NumberNot Available
SMILES
CON(C)C(=O)NC1=CC=C(Cl)C=C1
InChI Identifier
InChI=1S/C9H11ClN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)
InChI KeyLKJPSUCKSLORMF-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
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Carbonic acid derivative
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen 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 locationSource
ProcessNot Available
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
Predicted Chromatographic Properties
Spectra
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 ID14868
KEGG Compound IDC18794
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
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 ]