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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:11:35 UTC

Update Date

2021-10-01 21:46:29 UTC

HMDB ID

HMDB0252314

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Florfenicol

Description

Florfenicol belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl group. Based on a literature review a significant number of articles have been published on Florfenicol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Florfenicol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Florfenicol 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

HMDB0252314
     RDKit          3D
Florfenicol
 35 35  0  0  0  0  0  0  0  0999 V2000
   -4.9163    1.8283   -0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5874    0.2128   -0.0280 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.3749   -0.8370   -0.7871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9550    0.1753    1.4386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8919   -0.1458   -0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3843   -0.7640   -1.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0541   -1.0255   -1.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1396   -0.6961   -0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154   -1.0852   -0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1845   -2.4764   -0.9897 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3360   -0.9110    0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4464   -1.9628    1.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3419   -2.0112    2.1900 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6412    0.4065    0.7598 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7979    1.1469    0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5721    0.6459   -0.5512 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0813    2.5006    0.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5562    3.1168    0.0487 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2765    2.4609    2.5984 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6630   -0.0847    0.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0122    0.1765    0.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0324    1.7033   -1.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0979    2.5139   -0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8652    2.2546   -0.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0633   -1.0418   -2.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7116   -1.5233   -2.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4885   -0.6078   -1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135   -2.9835   -0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2560   -1.1708   -0.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3889   -1.7947    1.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5637   -2.9811    0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0778    0.9022    1.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2326    3.2053    0.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0339    0.1810    1.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3875    0.6717    1.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
  8 20  1  0
 20 21  2  0
 21  5  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  6 25  1  0
  7 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 14 32  1  0
 17 33  1  0
 20 34  1  0
 21 35  1  0
M  END


  Mrv1652309112112112D          

 21 21  0  0  0  0            999 V2000
   -4.8395    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0145    0.6336    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0145   -0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0145    1.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7770    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7770   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    2.7770    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.3480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    2.7770    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    1.3480    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -0.0809    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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  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
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252314

> <DATABASE_NAME>
hmdb

> <SMILES>
CS(=O)(=O)C1=CC=C(C=C1)C(O)C(CF)NC(=O)C(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18)

> <INCHI_KEY>
AYIRNRDRBQJXIF-UHFFFAOYSA-N

> <FORMULA>
C12H14Cl2FNO4S

> <MOLECULAR_WEIGHT>
358.21

> <EXACT_MASS>
357.0004627

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
31.6261883485699

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,2-dichloro-N-[3-fluoro-1-hydroxy-1-(4-methanesulfonylphenyl)propan-2-yl]acetamide

> <ALOGPS_LOGP>
0.98

> <JCHEM_LOGP>
0.6701196150000005

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.603027209871332

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.485339423169039

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4042358500314425

> <JCHEM_POLAR_SURFACE_AREA>
83.47

> <JCHEM_REFRACTIVITY>
78.1875

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2-dichloro-N-[3-fluoro-1-hydroxy-1-(4-methanesulfonylphenyl)propan-2-yl]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252314
     RDKit          3D
Florfenicol
 35 35  0  0  0  0  0  0  0  0999 V2000
   -4.9163    1.8283   -0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5874    0.2128   -0.0280 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.3749   -0.8370   -0.7871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9550    0.1753    1.4386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8919   -0.1458   -0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3843   -0.7640   -1.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0541   -1.0255   -1.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1396   -0.6961   -0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154   -1.0852   -0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1845   -2.4764   -0.9897 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3360   -0.9110    0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4464   -1.9628    1.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3419   -2.0112    2.1900 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6412    0.4065    0.7598 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7979    1.1469    0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5721    0.6459   -0.5512 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0813    2.5006    0.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5562    3.1168    0.0487 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2765    2.4609    2.5984 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6630   -0.0847    0.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0122    0.1765    0.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0324    1.7033   -1.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0979    2.5139   -0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8652    2.2546   -0.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0633   -1.0418   -2.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7116   -1.5233   -2.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4885   -0.6078   -1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135   -2.9835   -0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2560   -1.1708   -0.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3889   -1.7947    1.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5637   -2.9811    0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0778    0.9022    1.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2326    3.2053    0.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0339    0.1810    1.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3875    0.6717    1.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
  8 20  1  0
 20 21  2  0
 21  5  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  6 25  1  0
  7 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 14 32  1  0
 17 33  1  0
 20 34  1  0
 21 35  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -9.034   1.183   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0      -7.494   1.183   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0      -7.494  -0.357   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -7.494   2.723   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -5.954   1.183   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.184   2.516   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.644   2.516   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.874   1.183   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.644  -0.151   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.184  -0.151   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334   1.183   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.564   2.516   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   14  F   UNK     0      -0.564   5.184   0.000  0.00  0.00           F+0
HETATM   15  N   UNK     0       0.976   2.516   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       1.746   3.850   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.976   5.184   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.286   3.850   0.000  0.00  0.00           C+0
HETATM   19 Cl   UNK     0       4.056   5.184   0.000  0.00  0.00          Cl+0
HETATM   20 Cl   UNK     0       4.056   2.516   0.000  0.00  0.00          Cl+0
HETATM   21  O   UNK     0      -0.564  -0.151   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    8   12   21                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   11                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

COMPND    HMDB0252314
HETATM    1  C1  UNL     1      -4.916   1.828  -0.690  1.00  0.00           C  
HETATM    2  S1  UNL     1      -4.587   0.213  -0.028  1.00  0.00           S  
HETATM    3  O1  UNL     1      -5.375  -0.837  -0.787  1.00  0.00           O  
HETATM    4  O2  UNL     1      -4.955   0.175   1.439  1.00  0.00           O  
HETATM    5  C2  UNL     1      -2.892  -0.146  -0.170  1.00  0.00           C  
HETATM    6  C3  UNL     1      -2.384  -0.764  -1.285  1.00  0.00           C  
HETATM    7  C4  UNL     1      -1.054  -1.026  -1.355  1.00  0.00           C  
HETATM    8  C5  UNL     1      -0.140  -0.696  -0.334  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.215  -1.085  -0.630  1.00  0.00           C  
HETATM   10  O3  UNL     1       1.184  -2.476  -0.990  1.00  0.00           O  
HETATM   11  C7  UNL     1       2.336  -0.911   0.276  1.00  0.00           C  
HETATM   12  C8  UNL     1       2.446  -1.963   1.369  1.00  0.00           C  
HETATM   13  F1  UNL     1       1.342  -2.011   2.190  1.00  0.00           F  
HETATM   14  N1  UNL     1       2.641   0.407   0.760  1.00  0.00           N  
HETATM   15  C9  UNL     1       3.798   1.147   0.297  1.00  0.00           C  
HETATM   16  O4  UNL     1       4.572   0.646  -0.551  1.00  0.00           O  
HETATM   17  C10 UNL     1       4.081   2.501   0.816  1.00  0.00           C  
HETATM   18 CL1  UNL     1       5.556   3.117   0.049  1.00  0.00          CL  
HETATM   19 CL2  UNL     1       4.277   2.461   2.598  1.00  0.00          CL  
HETATM   20  C11 UNL     1      -0.663  -0.085   0.762  1.00  0.00           C  
HETATM   21  C12 UNL     1      -2.012   0.176   0.825  1.00  0.00           C  
HETATM   22  H1  UNL     1      -5.032   1.703  -1.788  1.00  0.00           H  
HETATM   23  H2  UNL     1      -4.098   2.514  -0.420  1.00  0.00           H  
HETATM   24  H3  UNL     1      -5.865   2.255  -0.284  1.00  0.00           H  
HETATM   25  H4  UNL     1      -3.063  -1.042  -2.113  1.00  0.00           H  
HETATM   26  H5  UNL     1      -0.712  -1.523  -2.277  1.00  0.00           H  
HETATM   27  H6  UNL     1       1.489  -0.608  -1.620  1.00  0.00           H  
HETATM   28  H7  UNL     1       0.714  -2.983  -0.305  1.00  0.00           H  
HETATM   29  H8  UNL     1       3.256  -1.171  -0.379  1.00  0.00           H  
HETATM   30  H9  UNL     1       3.389  -1.795   1.961  1.00  0.00           H  
HETATM   31  H10 UNL     1       2.564  -2.981   0.941  1.00  0.00           H  
HETATM   32  H11 UNL     1       2.078   0.902   1.463  1.00  0.00           H  
HETATM   33  H12 UNL     1       3.233   3.205   0.631  1.00  0.00           H  
HETATM   34  H13 UNL     1      -0.034   0.181   1.569  1.00  0.00           H  
HETATM   35  H14 UNL     1      -2.387   0.672   1.729  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3    3    4    4
CONECT    2    5
CONECT    5    6    6   21
CONECT    6    7   25
CONECT    7    8    8   26
CONECT    8    9   20
CONECT    9   10   11   27
CONECT   10   28
CONECT   11   12   14   29
CONECT   12   13   30   31
CONECT   14   15   32
CONECT   15   16   16   17
CONECT   17   18   19   33
CONECT   20   21   21   34
CONECT   21   35
END

HMDB0252314
     RDKit          3D
Florfenicol
 35 35  0  0  0  0  0  0  0  0999 V2000
   -4.9163    1.8283   -0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5874    0.2128   -0.0280 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.3749   -0.8370   -0.7871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9550    0.1753    1.4386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8919   -0.1458   -0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3843   -0.7640   -1.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0541   -1.0255   -1.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1396   -0.6961   -0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154   -1.0852   -0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1845   -2.4764   -0.9897 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3360   -0.9110    0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4464   -1.9628    1.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3419   -2.0112    2.1900 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6412    0.4065    0.7598 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7979    1.1469    0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5721    0.6459   -0.5512 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0813    2.5006    0.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5562    3.1168    0.0487 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2765    2.4609    2.5984 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6630   -0.0847    0.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0122    0.1765    0.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0324    1.7033   -1.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0979    2.5139   -0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8652    2.2546   -0.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0633   -1.0418   -2.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7116   -1.5233   -2.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4885   -0.6078   -1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135   -2.9835   -0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2560   -1.1708   -0.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3889   -1.7947    1.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5637   -2.9811    0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0778    0.9022    1.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2326    3.2053    0.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0339    0.1810    1.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3875    0.6717    1.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
  8 20  1  0
 20 21  2  0
 21  5  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  6 25  1  0
  7 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 14 32  1  0
 17 33  1  0
 20 34  1  0
 21 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₂H₁₄Cl₂FNO₄S

Average Molecular Weight

358.21

Monoisotopic Molecular Weight

357.0004627

IUPAC Name

2,2-dichloro-N-[3-fluoro-1-hydroxy-1-(4-methanesulfonylphenyl)propan-2-yl]acetamide

Traditional Name

2,2-dichloro-N-[3-fluoro-1-hydroxy-1-(4-methanesulfonylphenyl)propan-2-yl]acetamide

CAS Registry Number

Not Available

SMILES

CS(=O)(=O)C1=CC=C(C=C1)C(O)C(CF)NC(=O)C(Cl)Cl

InChI Identifier

InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18)

InChI Key

AYIRNRDRBQJXIF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonyl compounds

Direct Parent

Benzenesulfonyl compounds

Alternative Parents

Substituents

Benzenesulfonyl group
Sulfone
Sulfonyl
Carboxamide group
Secondary alcohol
Secondary carboxylic acid amide
Carboxylic acid derivative
Alcohol
Aromatic alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organofluoride
Organochloride
Organohalogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Alkyl halide
Alkyl fluoride
Alkyl chloride
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

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	0.98	ALOGPS
logP	0.67	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	8.49	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.47 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	78.19 m³·mol⁻¹	ChemAxon
Polarizability	31.63 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	171.988	30932474
DeepCCS	[M-H]-	169.63	30932474
DeepCCS	[M-2H]-	203.658	30932474
DeepCCS	[M+Na]+	178.82	30932474
AllCCS	[M+H]+	173.6	32859911
AllCCS	[M+H-H2O]+	170.8	32859911
AllCCS	[M+NH4]+	176.2	32859911
AllCCS	[M+Na]+	176.9	32859911
AllCCS	[M-H]-	170.8	32859911
AllCCS	[M+Na-2H]-	171.2	32859911
AllCCS	[M+HCOO]-	171.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.4972 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.77 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1349.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	244.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	118.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	174.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	59.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	285.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	373.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	503.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	731.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	211.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1021.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	221.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	241.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	430.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	349.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	178.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Florfenicol	CS(=O)(=O)C1=CC=C(C=C1)C(O)C(CF)NC(=O)C(Cl)Cl	3820.8	Standard polar	33892256
Florfenicol	CS(=O)(=O)C1=CC=C(C=C1)C(O)C(CF)NC(=O)C(Cl)Cl	2459.1	Standard non polar	33892256
Florfenicol	CS(=O)(=O)C1=CC=C(C=C1)C(O)C(CF)NC(=O)C(Cl)Cl	2720.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Florfenicol,2TMS,isomer #1	C[Si](C)(C)OC(C1=CC=C(S(C)(=O)=O)C=C1)C(CF)N(C(=O)C(Cl)Cl)[Si](C)(C)C	2597.5	Semi standard non polar	33892256
Florfenicol,2TMS,isomer #1	C[Si](C)(C)OC(C1=CC=C(S(C)(=O)=O)C=C1)C(CF)N(C(=O)C(Cl)Cl)[Si](C)(C)C	2569.8	Standard non polar	33892256
Florfenicol,2TMS,isomer #1	C[Si](C)(C)OC(C1=CC=C(S(C)(=O)=O)C=C1)C(CF)N(C(=O)C(Cl)Cl)[Si](C)(C)C	2891.5	Standard polar	33892256
Florfenicol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(C1=CC=C(S(C)(=O)=O)C=C1)C(CF)N(C(=O)C(Cl)Cl)[Si](C)(C)C(C)(C)C	3128.3	Semi standard non polar	33892256
Florfenicol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(C1=CC=C(S(C)(=O)=O)C=C1)C(CF)N(C(=O)C(Cl)Cl)[Si](C)(C)C(C)(C)C	3085.3	Standard non polar	33892256
Florfenicol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(C1=CC=C(S(C)(=O)=O)C=C1)C(CF)N(C(=O)C(Cl)Cl)[Si](C)(C)C(C)(C)C	3047.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Florfenicol GC-MS (Non-derivatized) - 70eV, Positive	splash10-053r-3911000000-1e39261bcdf90c135312	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Florfenicol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Florfenicol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Florfenicol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Florfenicol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Florfenicol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Florfenicol 60V, Negative-QTOF	splash10-016r-5900000000-d871ac2de2986338de14	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Florfenicol 75V, Negative-QTOF	splash10-016r-6900000000-5c65a37a729423e8ed5e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Florfenicol 45V, Positive-QTOF	splash10-0a5c-0790000000-568ae81ccc6954ece109	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Florfenicol 60V, Positive-QTOF	splash10-001i-0910000000-7e7543073f9034927474	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Florfenicol 30V, Positive-QTOF	splash10-0006-0090000000-04e3ee79b34e7ebf2c60	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Florfenicol 15V, Positive-QTOF	splash10-000l-0069000000-ef1abe6b7659ededec1c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Florfenicol 75V, Positive-QTOF	splash10-001i-0900000000-35e0da7435933f1e13a9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Florfenicol 15V, Negative-QTOF	splash10-000i-0419000000-b6ca23a7d04a0effdac4	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Florfenicol 45V, Negative-QTOF	splash10-0170-3900000000-a410901813c713f1bc4d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Florfenicol 30V, Negative-QTOF	splash10-000i-0900000000-2cd589165fbd806f9459	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Florfenicol 10V, Positive-QTOF	splash10-052r-0009000000-b50fd87c1c477715c410	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Florfenicol 20V, Positive-QTOF	splash10-000i-0079000000-e0cb2b62f71b55675686	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Florfenicol 40V, Positive-QTOF	splash10-001i-5940000000-2f256247943ff776a053	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Florfenicol 10V, Negative-QTOF	splash10-0ab9-0009000000-bad7be601aba9b49544f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Florfenicol 20V, Negative-QTOF	splash10-0a6r-9768000000-9da1ed268b2f09a7bf30	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Florfenicol 40V, Negative-QTOF	splash10-0059-9200000000-283b974db83b27769661	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

4372750

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Florfenicol

METLIN ID

Not Available

PubChem Compound

5201447

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

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 ]

Enzymes

Enzyme Details

1. Ribosomal RNA large subunit methyltransferase Cfr

General function:: Not Available
Specific function:: Specifically methylates position 8 of adenine 2503 in 23S rRNA. Confers resistance to some classes of antibiotics, such as chloramphenicol, florfenicol, clindamycin and linezolid.
Gene Name:: CFR
Uniprot ID:: A5HBL2
Molecular weight:: 39861.29

Showing metabocard for Florfenicol (HMDB0252314)

MOL for HMDB0252314 (Florfenicol)

3D MOL for HMDB0252314 (Florfenicol)

3D SDF for HMDB0252314 (Florfenicol)

3D-SDF for HMDB0252314 (Florfenicol)

PDB for HMDB0252314 (Florfenicol)

3D PDB for HMDB0252314 (Florfenicol)

SMILES for HMDB0252314 (Florfenicol)

INCHI for HMDB0252314 (Florfenicol)

Structure for HMDB0252314 (Florfenicol)

3D Structure for HMDB0252314 (Florfenicol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes