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Showing metabocard for Fluindione (HMDB0252334)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 10:12:56 UTC
Update Date2021-09-26 23:04:50 UTC
HMDB IDHMDB0252334
Secondary Accession NumbersNone
Metabolite Identification
Common NameFluindione
DescriptionFluindione, also known as previsccan, belongs to the class of organic compounds known as indanediones. Indanediones are compounds containing an indane ring bearing two ketone groups. Based on a literature review very few articles have been published on Fluindione. This compound has been identified in human blood as reported by (PMID: 31557052 ). Fluindione is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Fluindione 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 HMDB0252334 (Fluindione)


  Mrv1652305011919182D          

 18 20  0  0  0  0            999 V2000
   -2.6462   -0.6979    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    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
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
Download

3D MOL for HMDB0252334 (Fluindione)

HMDB0252334
     RDKit          3D
Fluindione
 27 29  0  0  0  0  0  0  0  0999 V2000
   -0.1108   -1.3412    1.8608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5199   -0.5130    1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8686   -0.5433    0.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0591   -1.1609    0.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2164   -0.9942    0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2116   -0.2195   -1.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0410    0.3927   -1.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8679    0.2430   -0.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5280    0.7772   -0.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1099    1.2750   -1.9620 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1904    0.6035    0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6030    0.3739    0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0990   -0.6692   -0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4514   -0.8194   -0.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511    0.0821   -0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6969   -0.0288   -0.5064 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8798    1.1241    0.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5245    1.2638    0.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0709   -1.7675    1.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1566   -1.4562    0.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0875   -0.0628   -1.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0079    1.0070   -2.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0282    1.5125    1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4217   -1.3812   -1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8506   -1.6291   -1.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5733    1.8335    0.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1864    2.0980    1.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 11  2  1  0
 18 12  1  0
  8  3  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
 11 23  1  0
 13 24  1  0
 14 25  1  0
 17 26  1  0
 18 27  1  0
M  END
Download

3D SDF for HMDB0252334 (Fluindione)


  Mrv1652305011919182D          

 18 20  0  0  0  0            999 V2000
   -2.6462   -0.6979    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    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
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252334

> <DATABASE_NAME>
hmdb

> <SMILES>
FC1=CC=C(C=C1)C1C(=O)C2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H9FO2/c16-10-7-5-9(6-8-10)13-14(17)11-3-1-2-4-12(11)15(13)18/h1-8,13H

> <INCHI_KEY>
NASXCEITKQITLD-UHFFFAOYSA-N

> <FORMULA>
C15H9FO2

> <MOLECULAR_WEIGHT>
240.233

> <EXACT_MASS>
240.058657693

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
23.353509974370162

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-fluorophenyl)-2,3-dihydro-1H-indene-1,3-dione

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
3.023607201

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.187101279398719

> <JCHEM_PKA_STRONGEST_BASIC>
-7.504803465214881

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
65.44990000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluindione

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0252334 (Fluindione)

HMDB0252334
     RDKit          3D
Fluindione
 27 29  0  0  0  0  0  0  0  0999 V2000
   -0.1108   -1.3412    1.8608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5199   -0.5130    1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8686   -0.5433    0.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0591   -1.1609    0.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2164   -0.9942    0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2116   -0.2195   -1.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0410    0.3927   -1.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8679    0.2430   -0.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5280    0.7772   -0.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1099    1.2750   -1.9620 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1904    0.6035    0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6030    0.3739    0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0990   -0.6692   -0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4514   -0.8194   -0.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511    0.0821   -0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6969   -0.0288   -0.5064 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8798    1.1241    0.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5245    1.2638    0.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0709   -1.7675    1.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1566   -1.4562    0.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0875   -0.0628   -1.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0079    1.0070   -2.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0282    1.5125    1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4217   -1.3812   -1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8506   -1.6291   -1.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5733    1.8335    0.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1864    2.0980    1.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 11  2  1  0
 18 12  1  0
  8  3  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
 11 23  1  0
 13 24  1  0
 14 25  1  0
 17 26  1  0
 18 27  1  0
M  END
Download

PDB for HMDB0252334 (Fluindione)

HEADER    PROTEIN                                 01-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-MAY-19         0                                  
HETATM    1  F   UNK     0      -4.940  -1.303   0.000  0.00  0.00           F+0
HETATM    2  C   UNK     0      -3.400  -1.303   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.630   0.031   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.090   0.031   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.320  -1.303   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.090  -2.637   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.630  -2.637   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.650   1.408   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.650  -4.013   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   17                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11   17                                                  
CONECT   17   16    8   18                                                  
CONECT   18   17                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   40    0
END
Download

3D PDB for HMDB0252334 (Fluindione)

COMPND    HMDB0252334
HETATM    1  O1  UNL     1      -0.111  -1.341   1.861  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.520  -0.513   1.017  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.869  -0.543   0.473  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.059  -1.161   0.864  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.216  -0.994   0.113  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.212  -0.220  -1.026  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.041   0.393  -1.417  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.868   0.243  -0.685  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.528   0.777  -0.887  1.00  0.00           C  
HETATM   10  O2  UNL     1      -0.110   1.275  -1.962  1.00  0.00           O  
HETATM   11  C9  UNL     1       0.190   0.603   0.411  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.603   0.374   0.130  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.099  -0.669  -0.615  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.451  -0.819  -0.837  1.00  0.00           C  
HETATM   15  C13 UNL     1       4.351   0.082  -0.311  1.00  0.00           C  
HETATM   16  F1  UNL     1       5.697  -0.029  -0.506  1.00  0.00           F  
HETATM   17  C14 UNL     1       3.880   1.124   0.431  1.00  0.00           C  
HETATM   18  C15 UNL     1       2.525   1.264   0.646  1.00  0.00           C  
HETATM   19  H1  UNL     1      -3.071  -1.767   1.752  1.00  0.00           H  
HETATM   20  H2  UNL     1      -5.157  -1.456   0.384  1.00  0.00           H  
HETATM   21  H3  UNL     1      -5.088  -0.063  -1.639  1.00  0.00           H  
HETATM   22  H4  UNL     1      -3.008   1.007  -2.307  1.00  0.00           H  
HETATM   23  H5  UNL     1       0.028   1.513   1.036  1.00  0.00           H  
HETATM   24  H6  UNL     1       1.422  -1.381  -1.033  1.00  0.00           H  
HETATM   25  H7  UNL     1       3.851  -1.629  -1.416  1.00  0.00           H  
HETATM   26  H8  UNL     1       4.573   1.833   0.845  1.00  0.00           H  
HETATM   27  H9  UNL     1       2.186   2.098   1.236  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   11
CONECT    3    4    4    8
CONECT    4    5   19
CONECT    5    6    6   20
CONECT    6    7   21
CONECT    7    8    8   22
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   23
CONECT   12   13   13   18
CONECT   13   14   24
CONECT   14   15   15   25
CONECT   15   16   17
CONECT   17   18   18   26
CONECT   18   27
END
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SMILES for HMDB0252334 (Fluindione)

FC1=CC=C(C=C1)C1C(=O)C2=CC=CC=C2C1=O
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INCHI for HMDB0252334 (Fluindione)

InChI=1S/C15H9FO2/c16-10-7-5-9(6-8-10)13-14(17)11-3-1-2-4-12(11)15(13)18/h1-8,13H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
PrevisccanKegg
2-(4-Fluorophenyl)-1,3-indanedioneMeSH
PreviscanMeSH
FluindioneMeSH
Chemical FormulaC15H9FO2
Average Molecular Weight240.233
Monoisotopic Molecular Weight240.058657693
IUPAC Name2-(4-fluorophenyl)-2,3-dihydro-1H-indene-1,3-dione
Traditional Namefluindione
CAS Registry NumberNot Available
SMILES
FC1=CC=C(C=C1)C1C(=O)C2=CC=CC=C2C1=O
InChI Identifier
InChI=1S/C15H9FO2/c16-10-7-5-9(6-8-10)13-14(17)11-3-1-2-4-12(11)15(13)18/h1-8,13H
InChI KeyNASXCEITKQITLD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as indanediones. Indanediones are compounds containing an indane ring bearing two ketone groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassIndanes
Sub ClassIndanones
Direct ParentIndanediones
Alternative Parents
Substituents
  • Indanedione
  • Aryl ketone
  • Aryl alkyl ketone
  • Fluorobenzene
  • Halobenzene
  • 1,3-diketone
  • 1,3-dicarbonyl compound
  • Aryl fluoride
  • Monocyclic benzene moiety
  • Aryl halide
  • Ketone
  • Organooxygen compound
  • Organofluoride
  • Organohalogen compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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
PropertyValueSource
logP3.09ALOGPS
logP3.02ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)4.19ChemAxon
pKa (Strongest Basic)-7.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity65.45 m³·mol⁻¹ChemAxon
Polarizability23.35 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+155.07630932474
DeepCCS[M-H]-152.71830932474
DeepCCS[M-2H]-185.72730932474
DeepCCS[M+Na]+161.16930932474
AllCCS[M+H]+152.932859911
AllCCS[M+H-H2O]+148.832859911
AllCCS[M+NH4]+156.732859911
AllCCS[M+Na]+157.832859911
AllCCS[M-H]-154.532859911
AllCCS[M+Na-2H]-153.732859911
AllCCS[M+HCOO]-152.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
FluindioneFC1=CC=C(C=C1)C1C(=O)C2=CC=CC=C2C1=O2893.5Standard polar33892256
FluindioneFC1=CC=C(C=C1)C1C(=O)C2=CC=CC=C2C1=O1998.0Standard non polar33892256
FluindioneFC1=CC=C(C=C1)C1C(=O)C2=CC=CC=C2C1=O2022.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Fluindione GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4l-6970000000-a6a0d8abe31bdde3fbd72021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fluindione GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fluindione 10V, Positive-QTOFsplash10-0006-0090000000-047d2541792f3819d5422016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fluindione 20V, Positive-QTOFsplash10-0006-0290000000-7decfe11347a62c5444f2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fluindione 40V, Positive-QTOFsplash10-0zfu-6940000000-55267fd402fd42e7a5bb2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fluindione 10V, Negative-QTOFsplash10-000i-0090000000-0ed3cde0cb68e82ea31d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fluindione 20V, Negative-QTOFsplash10-000i-0090000000-69f071e55da7ce8d34442016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fluindione 40V, Negative-QTOFsplash10-000i-1980000000-df5e941beed06511aa842016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fluindione 10V, Positive-QTOFsplash10-0006-0090000000-6be6e8a0c95de3c2b26b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fluindione 20V, Positive-QTOFsplash10-0006-0290000000-268ee75d7145ea7058b92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fluindione 40V, Positive-QTOFsplash10-0a4i-1900000000-5e9e70a5a02c9f0f11ee2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fluindione 10V, Negative-QTOFsplash10-000i-0090000000-e0648d8eab0d99f812112021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fluindione 20V, Negative-QTOFsplash10-000i-0090000000-e0648d8eab0d99f812112021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fluindione 40V, Negative-QTOFsplash10-000i-0590000000-1cc63afe6d3848c5ca7c2021-10-12Wishart LabView Spectrum
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 IDDB13136
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID62167
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkFluindione
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 ]