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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:11:39 UTC

Update Date

2021-09-26 23:04:49 UTC

HMDB ID

HMDB0252315

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Florfenicol amine

Description

Florfenicol amine 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 amine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Florfenicol amine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Florfenicol amine 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

HMDB0252315
     RDKit          3D
Florfenicol amine
 30 30  0  0  0  0  0  0  0  0999 V2000
    4.8636    0.4223   -0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7867   -0.8811    0.4300 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.0975   -2.1165   -0.3868 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0516   -1.2493    1.8719 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1069   -0.4511    0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3815    0.1895    1.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0506    0.5164    0.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5738    0.2029   -0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9639    0.4871   -0.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6068   -0.5492   -1.3043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8616    0.8270    0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1281    1.2767   -0.0732 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2526   -0.4115    1.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1584   -1.0521    1.8510 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2024   -0.4532   -1.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5186   -0.7818   -1.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7915   -0.0262   -0.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3415    0.9554   -0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0533    1.0868    0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8486    0.4503    2.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5040    1.0289    1.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9890    1.3707   -1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2642   -1.3838   -0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4877    1.5916    1.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5308    0.4065   -0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8740    1.8877   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9986   -0.1674    2.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7732   -1.1552    0.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2321   -0.7210   -2.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1044   -1.3004   -1.7737 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
 11 13  1  0
 13 14  1  0
  8 15  1  0
 15 16  2  0
 16  5  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  6 20  1  0
  7 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
 15 29  1  0
 16 30  1  0
M  END


  Mrv1652309112112112D          

 16 16  0  0  0  0            999 V2000
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    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
 11 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252315

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H14FNO3S/c1-16(14,15)8-4-2-7(3-5-8)10(13)9(12)6-11/h2-5,9-10,13H,6,12H2,1H3

> <INCHI_KEY>
XLSYLQDVLAXIKK-UHFFFAOYSA-N

> <FORMULA>
C10H14FNO3S

> <MOLECULAR_WEIGHT>
247.28

> <EXACT_MASS>
247.067842652

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
23.78223739372399

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-fluoro-1-(4-methanesulfonylphenyl)propan-1-ol

> <ALOGPS_LOGP>
-0.60

> <JCHEM_LOGP>
-0.4302553156666662

> <ALOGPS_LOGS>
-1.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.698423978024806

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.63928408815034

> <JCHEM_PKA_STRONGEST_BASIC>
7.705436546631003

> <JCHEM_POLAR_SURFACE_AREA>
80.39

> <JCHEM_REFRACTIVITY>
58.767900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-fluoro-1-(4-methanesulfonylphenyl)propan-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252315
     RDKit          3D
Florfenicol amine
 30 30  0  0  0  0  0  0  0  0999 V2000
    4.8636    0.4223   -0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7867   -0.8811    0.4300 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.0975   -2.1165   -0.3868 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0516   -1.2493    1.8719 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1069   -0.4511    0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3815    0.1895    1.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0506    0.5164    0.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5738    0.2029   -0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9639    0.4871   -0.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6068   -0.5492   -1.3043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8616    0.8270    0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1281    1.2767   -0.0732 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2526   -0.4115    1.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1584   -1.0521    1.8510 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2024   -0.4532   -1.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5186   -0.7818   -1.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7915   -0.0262   -0.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3415    0.9554   -0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0533    1.0868    0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8486    0.4503    2.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5040    1.0289    1.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9890    1.3707   -1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2642   -1.3838   -0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4877    1.5916    1.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5308    0.4065   -0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8740    1.8877   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9986   -0.1674    2.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7732   -1.1552    0.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2321   -0.7210   -2.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1044   -1.3004   -1.7737 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
 11 13  1  0
 13 14  1  0
  8 15  1  0
 15 16  2  0
 16  5  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  6 20  1  0
  7 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
 15 29  1  0
 16 30  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       1.334   5.390   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       1.334   3.850   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0      -0.206   3.850   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.874   3.850   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   14  F   UNK     0       4.001  -5.390   0.000  0.00  0.00           F+0
HETATM   15  N   UNK     0       4.001  -2.310   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0      -0.000  -3.080   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   16                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12                                                            
CONECT   16   11                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0252315
HETATM    1  C1  UNL     1       4.864   0.422  -0.115  1.00  0.00           C  
HETATM    2  S1  UNL     1       3.787  -0.881   0.430  1.00  0.00           S  
HETATM    3  O1  UNL     1       4.098  -2.116  -0.387  1.00  0.00           O  
HETATM    4  O2  UNL     1       4.052  -1.249   1.872  1.00  0.00           O  
HETATM    5  C2  UNL     1       2.107  -0.451   0.191  1.00  0.00           C  
HETATM    6  C3  UNL     1       1.381   0.189   1.138  1.00  0.00           C  
HETATM    7  C4  UNL     1       0.051   0.516   0.917  1.00  0.00           C  
HETATM    8  C5  UNL     1      -0.574   0.203  -0.265  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.964   0.487  -0.605  1.00  0.00           C  
HETATM   10  O3  UNL     1      -2.607  -0.549  -1.304  1.00  0.00           O  
HETATM   11  C7  UNL     1      -2.862   0.827   0.543  1.00  0.00           C  
HETATM   12  N1  UNL     1      -4.128   1.277  -0.073  1.00  0.00           N  
HETATM   13  C8  UNL     1      -3.253  -0.411   1.334  1.00  0.00           C  
HETATM   14  F1  UNL     1      -2.158  -1.052   1.851  1.00  0.00           F  
HETATM   15  C9  UNL     1       0.202  -0.453  -1.212  1.00  0.00           C  
HETATM   16  C10 UNL     1       1.519  -0.782  -1.005  1.00  0.00           C  
HETATM   17  H1  UNL     1       5.792  -0.026  -0.513  1.00  0.00           H  
HETATM   18  H2  UNL     1       4.341   0.955  -0.935  1.00  0.00           H  
HETATM   19  H3  UNL     1       5.053   1.087   0.756  1.00  0.00           H  
HETATM   20  H4  UNL     1       1.849   0.450   2.084  1.00  0.00           H  
HETATM   21  H5  UNL     1      -0.504   1.029   1.677  1.00  0.00           H  
HETATM   22  H6  UNL     1      -1.989   1.371  -1.300  1.00  0.00           H  
HETATM   23  H7  UNL     1      -2.264  -1.384  -0.920  1.00  0.00           H  
HETATM   24  H8  UNL     1      -2.488   1.592   1.213  1.00  0.00           H  
HETATM   25  H9  UNL     1      -4.531   0.406  -0.509  1.00  0.00           H  
HETATM   26  H10 UNL     1      -3.874   1.888  -0.899  1.00  0.00           H  
HETATM   27  H11 UNL     1      -3.999  -0.167   2.115  1.00  0.00           H  
HETATM   28  H12 UNL     1      -3.773  -1.155   0.663  1.00  0.00           H  
HETATM   29  H13 UNL     1      -0.232  -0.721  -2.149  1.00  0.00           H  
HETATM   30  H14 UNL     1       2.104  -1.300  -1.774  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    3    4    4
CONECT    2    5
CONECT    5    6    6   16
CONECT    6    7   20
CONECT    7    8    8   21
CONECT    8    9   15
CONECT    9   10   11   22
CONECT   10   23
CONECT   11   12   13   24
CONECT   12   25   26
CONECT   13   14   27   28
CONECT   15   16   16   29
CONECT   16   30
END

HMDB0252315
     RDKit          3D
Florfenicol amine
 30 30  0  0  0  0  0  0  0  0999 V2000
    4.8636    0.4223   -0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7867   -0.8811    0.4300 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.0975   -2.1165   -0.3868 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0516   -1.2493    1.8719 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1069   -0.4511    0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3815    0.1895    1.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0506    0.5164    0.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5738    0.2029   -0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9639    0.4871   -0.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6068   -0.5492   -1.3043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8616    0.8270    0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1281    1.2767   -0.0732 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2526   -0.4115    1.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1584   -1.0521    1.8510 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2024   -0.4532   -1.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5186   -0.7818   -1.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7915   -0.0262   -0.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3415    0.9554   -0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0533    1.0868    0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8486    0.4503    2.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5040    1.0289    1.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9890    1.3707   -1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2642   -1.3838   -0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4877    1.5916    1.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5308    0.4065   -0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8740    1.8877   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9986   -0.1674    2.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7732   -1.1552    0.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2321   -0.7210   -2.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1044   -1.3004   -1.7737 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
 11 13  1  0
 13 14  1  0
  8 15  1  0
 15 16  2  0
 16  5  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  6 20  1  0
  7 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
 15 29  1  0
 16 30  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₀H₁₄FNO₃S

Average Molecular Weight

247.28

Monoisotopic Molecular Weight

247.067842652

IUPAC Name

2-amino-3-fluoro-1-(4-methanesulfonylphenyl)propan-1-ol

Traditional Name

2-amino-3-fluoro-1-(4-methanesulfonylphenyl)propan-1-ol

CAS Registry Number

Not Available

SMILES

CS(=O)(=O)C1=CC=C(C=C1)C(O)C(N)CF

InChI Identifier

InChI=1S/C10H14FNO3S/c1-16(14,15)8-4-2-7(3-5-8)10(13)9(12)6-11/h2-5,9-10,13H,6,12H2,1H3

InChI Key

XLSYLQDVLAXIKK-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
Aralkylamine
Sulfone
Sulfonyl
1,2-aminoalcohol
Secondary alcohol
Organic nitrogen compound
Aromatic alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Primary aliphatic amine
Amine
Alkyl halide
Alkyl fluoride
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

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	-0.6	ALOGPS
logP	-0.43	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	13.64	ChemAxon
pKa (Strongest Basic)	7.71	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	80.39 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	58.77 m³·mol⁻¹	ChemAxon
Polarizability	23.78 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	153.674	30932474
DeepCCS	[M-H]-	151.278	30932474
DeepCCS	[M-2H]-	184.382	30932474
DeepCCS	[M+Na]+	159.601	30932474
AllCCS	[M+H]+	155.7	32859911
AllCCS	[M+H-H2O]+	152.2	32859911
AllCCS	[M+NH4]+	158.9	32859911
AllCCS	[M+Na]+	159.8	32859911
AllCCS	[M-H]-	151.0	32859911
AllCCS	[M+Na-2H]-	151.6	32859911
AllCCS	[M+HCOO]-	152.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Florfenicol amine	CS(=O)(=O)C1=CC=C(C=C1)C(O)C(N)CF	3850.6	Standard polar	33892256
Florfenicol amine	CS(=O)(=O)C1=CC=C(C=C1)C(O)C(N)CF	1999.5	Standard non polar	33892256
Florfenicol amine	CS(=O)(=O)C1=CC=C(C=C1)C(O)C(N)CF	2215.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Florfenicol amine,2TMS,isomer #1	C[Si](C)(C)NC(CF)C(O[Si](C)(C)C)C1=CC=C(S(C)(=O)=O)C=C1	2209.4	Semi standard non polar	33892256
Florfenicol amine,2TMS,isomer #1	C[Si](C)(C)NC(CF)C(O[Si](C)(C)C)C1=CC=C(S(C)(=O)=O)C=C1	2072.0	Standard non polar	33892256
Florfenicol amine,2TMS,isomer #1	C[Si](C)(C)NC(CF)C(O[Si](C)(C)C)C1=CC=C(S(C)(=O)=O)C=C1	2354.6	Standard polar	33892256
Florfenicol amine,2TMS,isomer #2	C[Si](C)(C)N(C(CF)C(O)C1=CC=C(S(C)(=O)=O)C=C1)[Si](C)(C)C	2344.8	Semi standard non polar	33892256
Florfenicol amine,2TMS,isomer #2	C[Si](C)(C)N(C(CF)C(O)C1=CC=C(S(C)(=O)=O)C=C1)[Si](C)(C)C	2247.1	Standard non polar	33892256
Florfenicol amine,2TMS,isomer #2	C[Si](C)(C)N(C(CF)C(O)C1=CC=C(S(C)(=O)=O)C=C1)[Si](C)(C)C	2600.1	Standard polar	33892256
Florfenicol amine,3TMS,isomer #1	C[Si](C)(C)OC(C1=CC=C(S(C)(=O)=O)C=C1)C(CF)N([Si](C)(C)C)[Si](C)(C)C	2354.7	Semi standard non polar	33892256
Florfenicol amine,3TMS,isomer #1	C[Si](C)(C)OC(C1=CC=C(S(C)(=O)=O)C=C1)C(CF)N([Si](C)(C)C)[Si](C)(C)C	2284.3	Standard non polar	33892256
Florfenicol amine,3TMS,isomer #1	C[Si](C)(C)OC(C1=CC=C(S(C)(=O)=O)C=C1)C(CF)N([Si](C)(C)C)[Si](C)(C)C	2286.1	Standard polar	33892256
Florfenicol amine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CF)C(O[Si](C)(C)C(C)(C)C)C1=CC=C(S(C)(=O)=O)C=C1	2709.4	Semi standard non polar	33892256
Florfenicol amine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CF)C(O[Si](C)(C)C(C)(C)C)C1=CC=C(S(C)(=O)=O)C=C1	2559.6	Standard non polar	33892256
Florfenicol amine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CF)C(O[Si](C)(C)C(C)(C)C)C1=CC=C(S(C)(=O)=O)C=C1	2566.3	Standard polar	33892256
Florfenicol amine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(CF)C(O)C1=CC=C(S(C)(=O)=O)C=C1)[Si](C)(C)C(C)(C)C	2841.7	Semi standard non polar	33892256
Florfenicol amine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(CF)C(O)C1=CC=C(S(C)(=O)=O)C=C1)[Si](C)(C)C(C)(C)C	2718.6	Standard non polar	33892256
Florfenicol amine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(CF)C(O)C1=CC=C(S(C)(=O)=O)C=C1)[Si](C)(C)C(C)(C)C	2713.6	Standard polar	33892256
Florfenicol amine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(C1=CC=C(S(C)(=O)=O)C=C1)C(CF)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3044.7	Semi standard non polar	33892256
Florfenicol amine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(C1=CC=C(S(C)(=O)=O)C=C1)C(CF)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2979.2	Standard non polar	33892256
Florfenicol amine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(C1=CC=C(S(C)(=O)=O)C=C1)C(CF)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2568.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Florfenicol amine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0bu0-5910000000-a875388f884e025ff8ed	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Florfenicol amine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Florfenicol amine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Florfenicol amine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Florfenicol amine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Florfenicol amine 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Florfenicol amine 10V, Positive-QTOF	splash10-001i-0090000000-b7c84a679641cc2de720	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Florfenicol amine 20V, Positive-QTOF	splash10-03e9-0190000000-02b02648562a9e6ca70b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Florfenicol amine 40V, Positive-QTOF	splash10-03di-3930000000-f4c4b66868946990de7f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Florfenicol amine 10V, Negative-QTOF	splash10-002b-0090000000-9acc4c3ea48c473ab48a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Florfenicol amine 20V, Negative-QTOF	splash10-014r-9530000000-3756a7e3b7816a036d14	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Florfenicol amine 40V, Negative-QTOF	splash10-004i-9300000000-13bf05d38472361e3599	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	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

10668463

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13590085

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 ]

Showing metabocard for Florfenicol amine (HMDB0252315)

MOL for HMDB0252315 (Florfenicol amine)

3D MOL for HMDB0252315 (Florfenicol amine)

3D SDF for HMDB0252315 (Florfenicol amine)

3D-SDF for HMDB0252315 (Florfenicol amine)

PDB for HMDB0252315 (Florfenicol amine)

3D PDB for HMDB0252315 (Florfenicol amine)

SMILES for HMDB0252315 (Florfenicol amine)

INCHI for HMDB0252315 (Florfenicol amine)

Structure for HMDB0252315 (Florfenicol amine)

3D Structure for HMDB0252315 (Florfenicol amine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra