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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:15:28 UTC

Update Date

2021-09-26 23:04:54 UTC

HMDB ID

HMDB0252372

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Flurochloridone

Description

3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one, also known as raiser, belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. Based on a literature review very few articles have been published on 3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). Flurochloridone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Flurochloridone 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0252372
     RDKit          3D
Flurochloridone
 29 30  0  0  0  0  0  0  0  0999 V2000
    0.6509   -0.5355   -2.7503 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2191   -0.2709   -1.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7110   -0.0975   -1.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6928   -0.8353   -2.6639 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8166   -0.7151   -0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0127   -0.2528    0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4934   -0.6707   -0.1528 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5373   -0.4083    0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5735   -0.0801   -0.4276 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7532    0.3560   -0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0412    1.7064    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3217    2.1353    0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3577    1.2213    0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1058   -0.1229    0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2760   -1.0613    0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1546   -0.7782   -0.7702 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9402   -0.7867    1.4338 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8428   -2.3467    0.2354 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8222   -0.5348   -0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8936    1.0077   -1.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9631   -1.8199   -0.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9598    0.8304    0.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9565   -0.7872    1.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1455   -1.2101    1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7050    0.5226    1.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1878    2.3657   -0.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4934    3.1874    0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3846    1.5574    0.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6494   -1.5762   -0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  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
 14 19  2  0
  9  2  1  0
 19 10  1  0
  3 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  8 24  1  0
  8 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 19 29  1  0
M  END


  Mrv1572004191602132D          

 19 20  0  0  0  0            999 V2000
    1.7613    0.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817    0.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763    0.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    1.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173    0.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119    1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378    1.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7036    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376    3.2361    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5583    1.1204    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8240    0.2136    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6515    1.8546    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.1965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830    1.5291    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  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  8  4  2  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  0  0  0
 13  5  1  0  0  0  0
 14 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16 12  1  0  0  0  0
 17 12  1  0  0  0  0
 18  6  1  0  0  0  0
 18  9  1  0  0  0  0
 18 11  1  0  0  0  0
 19 11  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252372

> <DATABASE_NAME>
hmdb

> <SMILES>
FC(F)(F)C1=CC(=CC=C1)N1CC(CCl)C(Cl)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H10Cl2F3NO/c13-5-7-6-18(11(19)10(7)14)9-3-1-2-8(4-9)12(15,16)17/h1-4,7,10H,5-6H2

> <INCHI_KEY>
OQZCSNDVOWYALR-UHFFFAOYSA-N

> <FORMULA>
C12H10Cl2F3NO

> <MOLECULAR_WEIGHT>
312.11

> <EXACT_MASS>
311.0091538

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
26.406068959731435

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
3.248921576666667

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.907863006294615

> <JCHEM_PKA_STRONGEST_BASIC>
-6.6167644833972155

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
66.4408

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flurochloridone

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0252372
     RDKit          3D
Flurochloridone
 29 30  0  0  0  0  0  0  0  0999 V2000
    0.6509   -0.5355   -2.7503 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2191   -0.2709   -1.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7110   -0.0975   -1.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6928   -0.8353   -2.6639 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8166   -0.7151   -0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0127   -0.2528    0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4934   -0.6707   -0.1528 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5373   -0.4083    0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5735   -0.0801   -0.4276 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7532    0.3560   -0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0412    1.7064    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3217    2.1353    0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3577    1.2213    0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1058   -0.1229    0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2760   -1.0613    0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1546   -0.7782   -0.7702 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9402   -0.7867    1.4338 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8428   -2.3467    0.2354 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8222   -0.5348   -0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8936    1.0077   -1.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9631   -1.8199   -0.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9598    0.8304    0.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9565   -0.7872    1.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1455   -1.2101    1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7050    0.5226    1.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1878    2.3657   -0.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4934    3.1874    0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3846    1.5574    0.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6494   -1.5762   -0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  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
 14 19  2  0
  9  2  1  0
 19 10  1  0
  3 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  8 24  1  0
  8 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 19 29  1  0
M  END

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       3.288   0.202   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.819   0.363   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.382   1.447   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.540   3.015   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   8.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.580   5.565   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   6.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.446   1.769   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.009   2.854   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.088   5.565   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.564   4.100   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.977   1.930   0.000  0.00  0.00           C+0
HETATM   13 Cl   UNK     0       0.000   8.780   0.000  0.00  0.00          Cl+0
HETATM   14 Cl   UNK     0      -1.377   6.041   0.000  0.00  0.00          Cl+0
HETATM   15  F   UNK     0       8.509   2.091   0.000  0.00  0.00           F+0
HETATM   16  F   UNK     0       7.138   0.399   0.000  0.00  0.00           F+0
HETATM   17  F   UNK     0       6.816   3.462   0.000  0.00  0.00           F+0
HETATM   18  N   UNK     0       2.104   4.100   0.000  0.00  0.00           N+0
HETATM   19  O   UNK     0      -0.342   2.854   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    8                                                       
CONECT    3    1    9                                                       
CONECT    4    8    9                                                       
CONECT    5    7   13                                                       
CONECT    6    7   18                                                       
CONECT    7    5    6   10                                                  
CONECT    8    2    4   12                                                  
CONECT    9    3    4   18                                                  
CONECT   10    7   11   14                                                  
CONECT   11   10   18   19                                                  
CONECT   12    8   15   16   17                                             
CONECT   13    5                                                            
CONECT   14   10                                                            
CONECT   15   12                                                            
CONECT   16   12                                                            
CONECT   17   12                                                            
CONECT   18    6    9   11                                                  
CONECT   19   11                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

COMPND    HMDB0252372
HETATM    1  O1  UNL     1       0.651  -0.535  -2.750  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.219  -0.271  -1.666  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.711  -0.097  -1.429  1.00  0.00           C  
HETATM    4 CL1  UNL     1       3.693  -0.835  -2.664  1.00  0.00          CL  
HETATM    5  C3  UNL     1       2.817  -0.715  -0.067  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.013  -0.253   0.726  1.00  0.00           C  
HETATM    7 CL2  UNL     1       5.493  -0.671  -0.153  1.00  0.00          CL  
HETATM    8  C5  UNL     1       1.537  -0.408   0.638  1.00  0.00           C  
HETATM    9  N1  UNL     1       0.573  -0.080  -0.428  1.00  0.00           N  
HETATM   10  C6  UNL     1      -0.753   0.356  -0.174  1.00  0.00           C  
HETATM   11  C7  UNL     1      -1.041   1.706   0.019  1.00  0.00           C  
HETATM   12  C8  UNL     1      -2.322   2.135   0.275  1.00  0.00           C  
HETATM   13  C9  UNL     1      -3.358   1.221   0.345  1.00  0.00           C  
HETATM   14  C10 UNL     1      -3.106  -0.123   0.160  1.00  0.00           C  
HETATM   15  C11 UNL     1      -4.276  -1.061   0.249  1.00  0.00           C  
HETATM   16  F1  UNL     1      -5.155  -0.778  -0.770  1.00  0.00           F  
HETATM   17  F2  UNL     1      -4.940  -0.787   1.434  1.00  0.00           F  
HETATM   18  F3  UNL     1      -3.843  -2.347   0.235  1.00  0.00           F  
HETATM   19  C12 UNL     1      -1.822  -0.535  -0.095  1.00  0.00           C  
HETATM   20  H1  UNL     1       2.894   1.008  -1.369  1.00  0.00           H  
HETATM   21  H2  UNL     1       2.963  -1.820  -0.218  1.00  0.00           H  
HETATM   22  H3  UNL     1       3.960   0.830   0.966  1.00  0.00           H  
HETATM   23  H4  UNL     1       3.956  -0.787   1.708  1.00  0.00           H  
HETATM   24  H5  UNL     1       1.146  -1.210   1.286  1.00  0.00           H  
HETATM   25  H6  UNL     1       1.705   0.523   1.251  1.00  0.00           H  
HETATM   26  H7  UNL     1      -0.188   2.366  -0.055  1.00  0.00           H  
HETATM   27  H8  UNL     1      -2.493   3.187   0.425  1.00  0.00           H  
HETATM   28  H9  UNL     1      -4.385   1.557   0.549  1.00  0.00           H  
HETATM   29  H10 UNL     1      -1.649  -1.576  -0.239  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    9
CONECT    3    4    5   20
CONECT    5    6    8   21
CONECT    6    7   22   23
CONECT    8    9   24   25
CONECT    9   10
CONECT   10   11   11   19
CONECT   11   12   26
CONECT   12   13   13   27
CONECT   13   14   28
CONECT   14   15   19   19
CONECT   15   16   17   18
CONECT   19   29
END

HMDB0252372
     RDKit          3D
Flurochloridone
 29 30  0  0  0  0  0  0  0  0999 V2000
    0.6509   -0.5355   -2.7503 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2191   -0.2709   -1.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7110   -0.0975   -1.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6928   -0.8353   -2.6639 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8166   -0.7151   -0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0127   -0.2528    0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4934   -0.6707   -0.1528 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5373   -0.4083    0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5735   -0.0801   -0.4276 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7532    0.3560   -0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0412    1.7064    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3217    2.1353    0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3577    1.2213    0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1058   -0.1229    0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2760   -1.0613    0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1546   -0.7782   -0.7702 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9402   -0.7867    1.4338 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8428   -2.3467    0.2354 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8222   -0.5348   -0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8936    1.0077   -1.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9631   -1.8199   -0.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9598    0.8304    0.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9565   -0.7872    1.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1455   -1.2101    1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7050    0.5226    1.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1878    2.3657   -0.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4934    3.1874    0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3846    1.5574    0.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6494   -1.5762   -0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  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
 14 19  2  0
  9  2  1  0
 19 10  1  0
  3 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  8 24  1  0
  8 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 19 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Raiser	Kegg
3-chloro-4-(Chloromethyl)-1-(3-(trifluoromethyl)phenyl)-2-pyrrolidinone	MeSH
Fluorochloridone	MeSH
Flurochloridone	MeSH

Chemical Formula

C₁₂H₁₀Cl₂F₃NO

Average Molecular Weight

312.11

Monoisotopic Molecular Weight

311.0091538

IUPAC Name

3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one

Traditional Name

flurochloridone

CAS Registry Number

Not Available

SMILES

FC(F)(F)C1=CC(=CC=C1)N1CC(CCl)C(Cl)C1=O

InChI Identifier

InChI=1S/C12H10Cl2F3NO/c13-5-7-6-18(11(19)10(7)14)9-3-1-2-8(4-9)12(15,16)17/h1-4,7,10H,5-6H2

InChI Key

OQZCSNDVOWYALR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrrolidines

Sub Class

Phenylpyrrolidines

Direct Parent

Phenylpyrrolidines

Alternative Parents

Substituents

1-phenylpyrrolidine
Trifluoromethylbenzene
Monocyclic benzene moiety
Pyrrolidone
2-pyrrolidone
Benzenoid
Pyrrole
Tertiary carboxylic acid amide
Carboxamide group
Lactam
Azacycle
Carboxylic acid derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organofluoride
Organochloride
Organohalogen compound
Alkyl fluoride
Organopnictogen compound
Alkyl chloride
Carbonyl group
Organic nitrogen compound
Alkyl halide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

pyrrolidines (CHEBI:5131 )
Pesticides (C11100 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.21	ALOGPS
logP	3.25	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	15.91	ChemAxon
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	20.31 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	66.44 m³·mol⁻¹	ChemAxon
Polarizability	26.41 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	167.317	30932474
DeepCCS	[M-H]-	164.959	30932474
DeepCCS	[M-2H]-	197.846	30932474
DeepCCS	[M+Na]+	173.41	30932474
AllCCS	[M+H]+	162.3	32859911
AllCCS	[M+H-H2O]+	159.0	32859911
AllCCS	[M+NH4]+	165.4	32859911
AllCCS	[M+Na]+	166.3	32859911
AllCCS	[M-H]-	158.7	32859911
AllCCS	[M+Na-2H]-	158.4	32859911
AllCCS	[M+HCOO]-	158.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Flurochloridone	FC(F)(F)C1=CC(=CC=C1)N1CC(CCl)C(Cl)C1=O	2468.5	Standard polar	33892256
Flurochloridone	FC(F)(F)C1=CC(=CC=C1)N1CC(CCl)C(Cl)C1=O	1943.7	Standard non polar	33892256
Flurochloridone	FC(F)(F)C1=CC(=CC=C1)N1CC(CCl)C(Cl)C1=O	1974.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Flurochloridone GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-5690000000-aaff99b8b9d62e363eba	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flurochloridone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flurochloridone 10V, Positive-QTOF	splash10-03di-0039000000-6cf292debbf0209a294a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flurochloridone 20V, Positive-QTOF	splash10-03di-0379000000-d2a81352cd2b6de75830	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flurochloridone 40V, Positive-QTOF	splash10-05di-1940000000-c3d2c7e39bdcd0a5b5f5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flurochloridone 10V, Negative-QTOF	splash10-03di-0029000000-aff9c8a4e44c05439f64	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flurochloridone 20V, Negative-QTOF	splash10-03k9-0195000000-3472bf7ad8cbe1cda4aa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flurochloridone 40V, Negative-QTOF	splash10-00di-7960000000-33cd71766ab8079500a5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flurochloridone 10V, Positive-QTOF	splash10-03di-0009000000-e1b43345725c07a34f87	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flurochloridone 20V, Positive-QTOF	splash10-03di-0039000000-fa63002c0dd854d9ee52	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flurochloridone 40V, Positive-QTOF	splash10-0072-1490000000-0d67250198dddcecdfc5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flurochloridone 10V, Negative-QTOF	splash10-00di-0094000000-04acbe2bfe1b3c6d3d5c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flurochloridone 20V, Negative-QTOF	splash10-03k9-2096000000-c250f98f06a75be33cb1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flurochloridone 40V, Negative-QTOF	splash10-001i-9400000000-8f196639f70c5d800be1	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

82780

KEGG Compound ID

C11100

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91677

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1664251

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for Flurochloridone (HMDB0252372)

MOL for HMDB0252372 (Flurochloridone)

3D MOL for HMDB0252372 (Flurochloridone)

3D SDF for HMDB0252372 (Flurochloridone)

3D-SDF for HMDB0252372 (Flurochloridone)

PDB for HMDB0252372 (Flurochloridone)

3D PDB for HMDB0252372 (Flurochloridone)

SMILES for HMDB0252372 (Flurochloridone)

INCHI for HMDB0252372 (Flurochloridone)

Structure for HMDB0252372 (Flurochloridone)

3D Structure for HMDB0252372 (Flurochloridone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra