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Showing metabocard for Fludioxonil (HMDB0252328)

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enzymes (2) Show 2 proteins
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 10:12:31 UTC
Update Date2021-10-01 21:46:38 UTC
HMDB IDHMDB0252328
Secondary Accession NumbersNone
Metabolite Identification
Common NameFludioxonil
DescriptionFludioxonil belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. Based on a literature review a significant number of articles have been published on Fludioxonil. This compound has been identified in human blood as reported by (PMID: 31557052 ). Fludioxonil is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Fludioxonil 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 HMDB0252328 (Fludioxonil)


  Mrv1652307282022142D          

 18 20  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1858    3.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2253    4.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3053    3.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9704    3.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407    0.9709    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407    2.0750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4011    3.1480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0503    4.4425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  3  2  0  0  0  0
 11  8  2  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15  4  3  0  0  0  0
 16  5  1  0  0  0  0
 16  6  1  0  0  0  0
 17 10  1  0  0  0  0
 17 12  1  0  0  0  0
 18 11  1  0  0  0  0
 18 12  1  0  0  0  0
M  END
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3D MOL for HMDB0252328 (Fludioxonil)

HMDB0252328
     RDKit          3D
Fludioxonil
 24 26  0  0  0  0  0  0  0  0999 V2000
    1.7133   -1.7639   -3.0650 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9236   -1.0297   -2.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1637   -0.1216   -1.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2717    0.6513   -0.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1268    1.3880    0.2112 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9354    1.0947    0.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3078    0.1431   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0177   -0.4272    0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0456   -1.5754    1.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2589   -2.1006    1.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4412   -1.5107    1.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3671   -0.3492    0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1546    0.1847   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4566    1.3171   -0.8332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8106    1.6659   -0.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8863    2.5464    0.4326 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4033    2.1614   -1.7703 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3792    0.4526   -0.2177 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1403    0.6999   -1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8418    2.0530    0.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5633    1.5349    1.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8674   -2.0765    1.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2997   -3.0025    2.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3697   -1.9354    1.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  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  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
  7  3  1  0
 13  8  1  0
 18 12  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
M  END
Download

3D SDF for HMDB0252328 (Fludioxonil)


  Mrv1652307282022142D          

 18 20  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1858    3.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2253    4.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3053    3.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9704    3.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407    0.9709    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407    2.0750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4011    3.1480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0503    4.4425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  3  2  0  0  0  0
 11  8  2  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15  4  3  0  0  0  0
 16  5  1  0  0  0  0
 16  6  1  0  0  0  0
 17 10  1  0  0  0  0
 17 12  1  0  0  0  0
 18 11  1  0  0  0  0
 18 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252328

> <DATABASE_NAME>
hmdb

> <SMILES>
FC1(F)OC2=CC=CC(=C2O1)C1=CNC=C1C#N

> <INCHI_IDENTIFIER>
InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H

> <INCHI_KEY>
MUJOIMFVNIBMKC-UHFFFAOYSA-N

> <FORMULA>
C12H6F2N2O2

> <MOLECULAR_WEIGHT>
248.185

> <EXACT_MASS>
248.039733856

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
21.284168596062145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2,2-difluoro-2H-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
3.572429356666666

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.65544611381975

> <JCHEM_PKA_STRONGEST_BASIC>
-5.045172358306096

> <JCHEM_POLAR_SURFACE_AREA>
58.040000000000006

> <JCHEM_REFRACTIVITY>
55.511400000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fludioxonil

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0252328 (Fludioxonil)

HMDB0252328
     RDKit          3D
Fludioxonil
 24 26  0  0  0  0  0  0  0  0999 V2000
    1.7133   -1.7639   -3.0650 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9236   -1.0297   -2.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1637   -0.1216   -1.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2717    0.6513   -0.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1268    1.3880    0.2112 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9354    1.0947    0.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3078    0.1431   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0177   -0.4272    0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0456   -1.5754    1.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2589   -2.1006    1.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4412   -1.5107    1.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3671   -0.3492    0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1546    0.1847   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4566    1.3171   -0.8332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8106    1.6659   -0.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8863    2.5464    0.4326 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4033    2.1614   -1.7703 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3792    0.4526   -0.2177 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1403    0.6999   -1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8418    2.0530    0.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5633    1.5349    1.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8674   -2.0765    1.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2997   -3.0025    2.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3697   -1.9354    1.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  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  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
  7  3  1  0
 13  8  1  0
 18 12  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
M  END
Download

PDB for HMDB0252328 (Fludioxonil)

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       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.213   6.352   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.154   8.293   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.170   6.828   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.678   6.828   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.924   5.923   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   13  F   UNK     0       0.076   1.812   0.000  0.00  0.00           F+0
HETATM   14  F   UNK     0       0.076   3.873   0.000  0.00  0.00           F+0
HETATM   15  N   UNK     0       0.749   5.876   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0       5.694   8.293   0.000  0.00  0.00           N+0
HETATM   17  O   UNK     0       2.126   1.597   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.126   4.089   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    8                                                       
CONECT    3    1   10                                                       
CONECT    4    7   15                                                       
CONECT    5    7   16                                                       
CONECT    6    9   16                                                       
CONECT    7    4    5    9                                                  
CONECT    8    2    9   11                                                  
CONECT    9    6    7    8                                                  
CONECT   10    3   11   17                                                  
CONECT   11    8   10   18                                                  
CONECT   12   13   14   17   18                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    4                                                            
CONECT   16    5    6                                                       
CONECT   17   10   12                                                       
CONECT   18   11   12                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   40    0
END
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3D PDB for HMDB0252328 (Fludioxonil)

COMPND    HMDB0252328
HETATM    1  N1  UNL     1       1.713  -1.764  -3.065  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.924  -1.030  -2.189  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.164  -0.122  -1.098  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.272   0.651  -0.919  1.00  0.00           C  
HETATM    5  N2  UNL     1       3.127   1.388   0.211  1.00  0.00           N  
HETATM    6  C4  UNL     1       1.935   1.095   0.753  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.308   0.143  -0.056  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.018  -0.427   0.274  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.046  -1.575   1.029  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.259  -2.101   1.408  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.441  -1.511   1.053  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.367  -0.349   0.285  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.155   0.185  -0.098  1.00  0.00           C  
HETATM   14  O1  UNL     1      -1.457   1.317  -0.833  1.00  0.00           O  
HETATM   15  C12 UNL     1      -2.811   1.666  -0.630  1.00  0.00           C  
HETATM   16  F1  UNL     1      -2.886   2.546   0.433  1.00  0.00           F  
HETATM   17  F2  UNL     1      -3.403   2.161  -1.770  1.00  0.00           F  
HETATM   18  O2  UNL     1      -3.379   0.453  -0.218  1.00  0.00           O  
HETATM   19  H1  UNL     1       4.140   0.700  -1.541  1.00  0.00           H  
HETATM   20  H2  UNL     1       3.842   2.053   0.570  1.00  0.00           H  
HETATM   21  H3  UNL     1       1.563   1.535   1.679  1.00  0.00           H  
HETATM   22  H4  UNL     1       0.867  -2.077   1.334  1.00  0.00           H  
HETATM   23  H5  UNL     1      -1.300  -3.002   2.022  1.00  0.00           H  
HETATM   24  H6  UNL     1      -3.370  -1.935   1.366  1.00  0.00           H  
CONECT    1    2    2    2
CONECT    2    3
CONECT    3    4    4    7
CONECT    4    5   19
CONECT    5    6   20
CONECT    6    7    7   21
CONECT    7    8
CONECT    8    9    9   13
CONECT    9   10   22
CONECT   10   11   11   23
CONECT   11   12   24
CONECT   12   13   13   18
CONECT   13   14
CONECT   14   15
CONECT   15   16   17   18
END
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SMILES for HMDB0252328 (Fludioxonil)

FC1(F)OC2=CC=CC(=C2O1)C1=CNC=C1C#N
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INCHI for HMDB0252328 (Fludioxonil)

InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC12H6F2N2O2
Average Molecular Weight248.185
Monoisotopic Molecular Weight248.039733856
IUPAC Name4-(2,2-difluoro-2H-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile
Traditional Namefludioxonil
CAS Registry NumberNot Available
SMILES
FC1(F)OC2=CC=CC(=C2O1)C1=CNC=C1C#N
InChI Identifier
InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H
InChI KeyMUJOIMFVNIBMKC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzodioxoles
Sub ClassNot Available
Direct ParentBenzodioxoles
Alternative Parents
Substituents
  • Benzodioxole
  • Substituted pyrrole
  • Benzenoid
  • Pyrrole
  • Heteroaromatic compound
  • Oxacycle
  • Azacycle
  • Nitrile
  • Carbonitrile
  • Organopnictogen compound
  • Organic oxygen compound
  • Alkyl fluoride
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Organic nitrogen compound
  • Alkyl halide
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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
logP3.03ALOGPS
logP3.57ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)14.66ChemAxon
pKa (Strongest Basic)-5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area58.04 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity55.51 m³·mol⁻¹ChemAxon
Polarizability21.28 ųChemAxon
Number of Rings3ChemAxon
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]+154.4230932474
DeepCCS[M-H]-152.02530932474
DeepCCS[M-2H]-185.46830932474
DeepCCS[M+Na]+160.41130932474
AllCCS[M+H]+151.132859911
AllCCS[M+H-H2O]+147.132859911
AllCCS[M+NH4]+154.832859911
AllCCS[M+Na]+155.932859911
AllCCS[M-H]-147.532859911
AllCCS[M+Na-2H]-146.432859911
AllCCS[M+HCOO]-145.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
FludioxonilFC1(F)OC2=CC=CC(=C2O1)C1=CNC=C1C#N2509.6Standard polar33892256
FludioxonilFC1(F)OC2=CC=CC(=C2O1)C1=CNC=C1C#N2203.0Standard non polar33892256
FludioxonilFC1(F)OC2=CC=CC(=C2O1)C1=CNC=C1C#N2159.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Fludioxonil,1TMS,isomer #1C[Si](C)(C)N1C=C(C#N)C(C2=CC=CC3=C2OC(F)(F)O3)=C11916.2Semi standard non polar33892256
Fludioxonil,1TMS,isomer #1C[Si](C)(C)N1C=C(C#N)C(C2=CC=CC3=C2OC(F)(F)O3)=C12080.4Standard non polar33892256
Fludioxonil,1TMS,isomer #1C[Si](C)(C)N1C=C(C#N)C(C2=CC=CC3=C2OC(F)(F)O3)=C12558.9Standard polar33892256
Fludioxonil,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C=C(C#N)C(C2=CC=CC3=C2OC(F)(F)O3)=C12131.0Semi standard non polar33892256
Fludioxonil,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C=C(C#N)C(C2=CC=CC3=C2OC(F)(F)O3)=C12257.8Standard non polar33892256
Fludioxonil,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C=C(C#N)C(C2=CC=CC3=C2OC(F)(F)O3)=C12651.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Fludioxonil GC-MS (Non-derivatized) - 70eV, PositiveNot Available2020-08-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fludioxonil GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0f92-4940000000-055599e2269a63b77dfa2014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Fludioxonil LC-ESI-ITFT 17V, negative-QTOFsplash10-001i-0910000000-fc264b5babec0561f0672020-08-04HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Fludioxonil LC-ESI-ITFT 7V, negative-QTOFsplash10-0002-0090000000-502cf0e962d512d00b1e2020-08-04HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Fludioxonil LC-ESI-ITFT 14V, negative-QTOFsplash10-0002-0090000000-502cf0e962d512d00b1e2020-08-04HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Fludioxonil LC-ESI-ITFT 22V, negative-QTOFsplash10-0002-0090000000-0ea438b1908bc390de032020-08-04HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Fludioxonil LC-ESI-ITFT 29V, negative-QTOFsplash10-0002-0790000000-f8c17b848606152178082020-08-04HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Fludioxonil LC-ESI-ITFT 37V, negative-QTOFsplash10-003r-0910000000-33f1b8975bce4d67115f2020-08-04HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Fludioxonil LC-ESI-ITFT 44V, negative-QTOFsplash10-0fur-0900000000-fbc96225ddc5b2c696c02020-08-04HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Fludioxonil 35V, Negative-QTOFsplash10-001i-0910000000-fc264b5babec0561f0672021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Fludioxonil 15V, Negative-QTOFsplash10-0002-0090000000-502cf0e962d512d00b1e2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Fludioxonil 15V, Negative-QTOFsplash10-0002-0090000000-eeff220f22f8029498142021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Fludioxonil 90V, Negative-QTOFsplash10-0fur-0900000000-fbc96225ddc5b2c696c02021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Fludioxonil 90V, Positive-QTOFsplash10-0v0r-1900000000-a1835abb6f655f364f4d2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Fludioxonil 45V, Negative-QTOFsplash10-0002-0090000000-62a1fe110d3ec5b90ad22021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Fludioxonil 75V, Negative-QTOFsplash10-0fw9-0900000000-43a0209116414cb36c492021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Fludioxonil 60V, Negative-QTOFsplash10-000t-0940000000-936bc6f8fe9501603e5a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Fludioxonil 15V, Negative-QTOFsplash10-0002-0090000000-9942cd50527c67cb13382021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Fludioxonil 30V, Negative-QTOFsplash10-0002-0090000000-4cd36cdca3a8fc7857a72021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Fludioxonil 75V, Positive-QTOFsplash10-0fc0-0900000000-30a52669822ed6273ff82021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Fludioxonil 45V, Negative-QTOFsplash10-0002-0290000000-16022b9a09fd313355e02021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fludioxonil 10V, Positive-QTOFsplash10-0002-0090000000-3fa0e0bfc87be1e2eba82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fludioxonil 20V, Positive-QTOFsplash10-006t-0090000000-89248d1ca431e1c41f882016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fludioxonil 40V, Positive-QTOFsplash10-0a4l-2910000000-7b318aaf0a9f5a2f584a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fludioxonil 10V, Negative-QTOFsplash10-0002-0090000000-e6a426e782b8540dd3f02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fludioxonil 20V, Negative-QTOFsplash10-0002-0090000000-cec13a72188fb02820ac2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fludioxonil 40V, Negative-QTOFsplash10-001r-2910000000-5cc42890561192779c6d2016-08-03Wishart 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 ID77916
KEGG Compound IDC18462
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkFludioxonil
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID81763
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1384861
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 ]

Enzymes

Enzyme Details
1. Mitogen-activated protein kinase HOG1
General function:
Not Available
Specific function:
Mitogen-activated protein kinase involved in a signal transduction pathway that is activated by changes in the osmolarity of the extracellular environment. Controls osmotic regulation of transcription of target genes. Also involved in response UV radiations and mediates the sensitivity to fludioxonil, an agricultural fungicide.
Gene Name:
HOG1
Uniprot ID:
P0CP68
Molecular weight:
41212.99
Enzyme Details
2. Mitogen-activated protein kinase HOG1
General function:
Not Available
Specific function:
Mitogen-activated protein kinase involved in a signal transduction pathway that is activated by changes in the osmolarity of the extracellular environment. Controls osmotic regulation of transcription of target genes. Also involved in response UV radiations and mediates the sensitivity to fludioxonil, an agricultural fungicide (By similarity).
Gene Name:
HOG1
Uniprot ID:
P0CP69
Molecular weight:
41212.99