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Showing metabocard for Diuron (HMDB0251497)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:51:29 UTC
Update Date2021-09-26 23:03:31 UTC
HMDB IDHMDB0251497
Secondary Accession NumbersNone
Metabolite Identification
Common NameDiuron
DescriptionDiuron, also known as DCMU, 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 a small amount of articles have been published on Diuron. This compound has been identified in human blood as reported by (PMID: 31557052 ). Diuron is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Diuron 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 HMDB0251497 (Diuron)

  Mrv1652307282022142D          

 14 14  0  0  0  0            999 V2000
    4.2868    0.0000    0.0000 C   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
    3.5724   -1.2375    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
    2.8579    0.8250    0.0000 O   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
    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 Cl  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 Cl  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  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  7 14  1  0  0  0  0
M  END
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3D MOL for HMDB0251497 (Diuron)

HMDB0251497
     RDKit          3D
Diuron
 24 24  0  0  0  0  0  0  0  0999 V2000
   -3.6629   -0.7239   -0.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5631    0.0250   -0.1309 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8265    1.2277    0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.4131   -0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1296   -1.4683   -1.0162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1567    0.3174    0.1953 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164    0.0334    0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7576   -1.0390   -0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1356   -1.2467   -0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0172   -0.3852   -0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7400   -0.6829   -0.1167 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4938    0.6963    0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5875    1.8114    1.4332 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1356    0.8966    0.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2928   -1.7498   -0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0891   -0.1952   -1.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4456   -0.8829    0.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5706    1.0920    1.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8864    1.5413    0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1924    2.0304    0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4243    1.1912    0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994   -1.7380   -1.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5406   -2.1108   -1.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7451    1.7729    1.2463 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
 14  7  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  6 21  1  0
  8 22  1  0
  9 23  1  0
 14 24  1  0
M  END
Download

3D SDF for HMDB0251497 (Diuron)

  Mrv1652307282022142D          

 14 14  0  0  0  0            999 V2000
    4.2868    0.0000    0.0000 C   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
    3.5724   -1.2375    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
    2.8579    0.8250    0.0000 O   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
    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 Cl  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 Cl  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  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  7 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251497

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)

> <INCHI_KEY>
XMTQQYYKAHVGBJ-UHFFFAOYSA-N

> <FORMULA>
C9H10Cl2N2O

> <MOLECULAR_WEIGHT>
233.095

> <EXACT_MASS>
232.017018366

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
22.5173359432273

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3,4-dichlorophenyl)-3,3-dimethylurea

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
2.5328521336666663

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.179979445831318

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2416487518755823

> <JCHEM_POLAR_SURFACE_AREA>
32.34

> <JCHEM_REFRACTIVITY>
59.00070000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dynex

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0251497 (Diuron)

HMDB0251497
     RDKit          3D
Diuron
 24 24  0  0  0  0  0  0  0  0999 V2000
   -3.6629   -0.7239   -0.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5631    0.0250   -0.1309 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8265    1.2277    0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -0.4131   -0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1296   -1.4683   -1.0162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1567    0.3174    0.1953 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164    0.0334    0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7576   -1.0390   -0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1356   -1.2467   -0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0172   -0.3852   -0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7400   -0.6829   -0.1167 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4938    0.6963    0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5875    1.8114    1.4332 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1356    0.8966    0.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2928   -1.7498   -0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0891   -0.1952   -1.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4456   -0.8829    0.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5706    1.0920    1.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8864    1.5413    0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1924    2.0304    0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4243    1.1912    0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994   -1.7380   -1.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5406   -2.1108   -1.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7451    1.7729    1.2463 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
 14  7  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  6 21  1  0
  8 22  1  0
  9 23  1  0
 14 24  1  0
M  END
Download

PDB for HMDB0251497 (Diuron)

HEADER    PROTEIN                                 28-JUL-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-JUL-20         0                                  
HETATM    1  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       6.668  -0.770   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+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 Cl   UNK     0      -1.334   2.310   0.000  0.00  0.00          Cl+0
HETATM   12  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13 Cl   UNK     0       1.334   3.850   0.000  0.00  0.00          Cl+0
HETATM   14  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   14                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    7                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0251497 (Diuron)

COMPND    HMDB0251497
HETATM    1  C1  UNL     1      -3.663  -0.724  -0.678  1.00  0.00           C  
HETATM    2  N1  UNL     1      -2.563   0.025  -0.131  1.00  0.00           N  
HETATM    3  C2  UNL     1      -2.826   1.228   0.632  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.229  -0.413  -0.339  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.130  -1.468  -1.016  1.00  0.00           O  
HETATM    6  N2  UNL     1      -0.157   0.317   0.195  1.00  0.00           N  
HETATM    7  C4  UNL     1       1.216   0.033   0.090  1.00  0.00           C  
HETATM    8  C5  UNL     1       1.758  -1.039  -0.574  1.00  0.00           C  
HETATM    9  C6  UNL     1       3.136  -1.247  -0.630  1.00  0.00           C  
HETATM   10  C7  UNL     1       4.017  -0.385  -0.022  1.00  0.00           C  
HETATM   11 CL1  UNL     1       5.740  -0.683  -0.117  1.00  0.00          CL  
HETATM   12  C8  UNL     1       3.494   0.696   0.649  1.00  0.00           C  
HETATM   13 CL2  UNL     1       4.587   1.811   1.433  1.00  0.00          CL  
HETATM   14  C9  UNL     1       2.136   0.897   0.701  1.00  0.00           C  
HETATM   15  H1  UNL     1      -3.293  -1.750  -0.967  1.00  0.00           H  
HETATM   16  H2  UNL     1      -4.089  -0.195  -1.553  1.00  0.00           H  
HETATM   17  H3  UNL     1      -4.446  -0.883   0.116  1.00  0.00           H  
HETATM   18  H4  UNL     1      -2.571   1.092   1.721  1.00  0.00           H  
HETATM   19  H5  UNL     1      -3.886   1.541   0.556  1.00  0.00           H  
HETATM   20  H6  UNL     1      -2.192   2.030   0.174  1.00  0.00           H  
HETATM   21  H7  UNL     1      -0.424   1.191   0.746  1.00  0.00           H  
HETATM   22  H8  UNL     1       1.099  -1.738  -1.064  1.00  0.00           H  
HETATM   23  H9  UNL     1       3.541  -2.111  -1.167  1.00  0.00           H  
HETATM   24  H10 UNL     1       1.745   1.773   1.246  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    4
CONECT    3   18   19   20
CONECT    4    5    5    6
CONECT    6    7   21
CONECT    7    8    8   14
CONECT    8    9   22
CONECT    9   10   10   23
CONECT   10   11   12
CONECT   12   13   14   14
CONECT   14   24
END
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SMILES for HMDB0251497 (Diuron)

CN(C)C(=O)NC1=CC=C(Cl)C(Cl)=C1
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INCHI for HMDB0251497 (Diuron)

InChI=1S/C9H10Cl2N2O/c1-13(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
1,1-Dimethyl-3-(3,4-dichlorophenyl)ureaChEBI
1-(3,4-Dichlorophenyl)-3,3-dimethylureaChEBI
1-(3,4-Dichlorophenyl)-3,3-dimethylureeChEBI
3-(3,4-Dichlor-phenyl)-1,1-dimethyl-harnstoffChEBI
3-(3,4-Dichloro-phenyl)-1,1-dimethyl-ureaChEBI
DCMUChEBI
N'-(3,4-dichlorophenyl)-N,N-dimethylureaChEBI
N,N,-Dimethyl-n'-(3,4-dichlorophenyl)ureaChEBI
N-(3,4-Dichlorophenyl)-n',n'-dimethylureaChEBI
3-(3,4-Dichlorophenyl)-1,1-dimethylureaMeSH
Chemical FormulaC9H10Cl2N2O
Average Molecular Weight233.095
Monoisotopic Molecular Weight232.017018366
IUPAC Name1-(3,4-dichlorophenyl)-3,3-dimethylurea
Traditional Namedynex
CAS Registry NumberNot Available
SMILES
CN(C)C(=O)NC1=CC=C(Cl)C(Cl)=C1
InChI Identifier
InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)
InChI KeyXMTQQYYKAHVGBJ-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
  • Urea
  • Carbonic acid derivative
  • Organochloride
  • Organohalogen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
Process
Naturally occurring process
Role
Industrial applicationBiological role
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 ID3008
KEGG Compound IDC18428
BioCyc IDCPD-16775
BiGG IDNot Available
Wikipedia LinkDiuron
METLIN IDNot Available
PubChem Compound3120
PDB IDNot Available
ChEBI ID116509
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 ]