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Showing metabocard for 4-(2-Aminoethyl)benzenesulfonyl fluoride (HMDB0246285)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:18:55 UTC
Update Date2022-09-22 17:44:20 UTC
HMDB IDHMDB0246285
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-(2-Aminoethyl)benzenesulfonyl fluoride
Description4-(2-Aminoethyl)benzenesulfonyl fluoride, also known as AEBSF or pefabloc, belongs to the class of organic compounds known as phenethylamines. Phenethylamines are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine. Based on a literature review very few articles have been published on 4-(2-Aminoethyl)benzenesulfonyl fluoride. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-(2-aminoethyl)benzenesulfonyl fluoride is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-(2-Aminoethyl)benzenesulfonyl fluoride 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 HMDB0246285 (4-(2-Aminoethyl)benzenesulfonyl fluoride)

AES
  Mrv0541 02241213222D          

 13 13  0  0  0  0            999 V2000
    1.3137   -0.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3137   -0.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5992   -1.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5992   -2.1960    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5992   -3.0210    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242   -2.1960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2258   -2.1960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1152   -0.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1152   -0.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5992    0.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5992    1.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3137    1.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3137    2.3415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
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3D MOL for HMDB0246285 (4-(2-Aminoethyl)benzenesulfonyl fluoride)

HMDB0246285
     RDKit          3D
4-(2-Aminoethyl)benzenesulfonyl fluoride
 23 23  0  0  0  0  0  0  0  0999 V2000
   -4.0746   -0.1501   -0.7522 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6558    0.1515   -0.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9030   -0.6557    0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4476   -0.3687    0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1360    0.6554    0.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4912    0.8619    0.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2875    0.1048   -0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0123    0.4734   -0.3347 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.7847   -0.7531   -0.6390 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4336    1.1181    0.9695 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    1.5957   -1.5679 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7043   -0.9054   -0.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3478   -1.1393   -0.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2608   -0.2194    0.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5985    0.6984   -1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2913   -0.0758   -1.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5388    1.2298   -0.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3116   -0.3929    1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1048   -1.7316   -0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4657    1.2840    1.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9377    1.6805    1.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3235   -1.5188   -1.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0636   -1.9427   -1.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
  7 12  1  0
 12 13  2  0
 13  4  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  5 20  1  0
  6 21  1  0
 12 22  1  0
 13 23  1  0
M  END
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3D SDF for HMDB0246285 (4-(2-Aminoethyl)benzenesulfonyl fluoride)

AES
  Mrv0541 02241213222D          

 13 13  0  0  0  0            999 V2000
    1.3137   -0.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3137   -0.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5992   -1.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5992   -2.1960    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5992   -3.0210    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242   -2.1960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2258   -2.1960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1152   -0.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1152   -0.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5992    0.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5992    1.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3137    1.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3137    2.3415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246285

> <DATABASE_NAME>
hmdb

> <SMILES>
NCCC1=CC=C(C=C1)S(F)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H10FNO2S/c9-13(11,12)8-3-1-7(2-4-8)5-6-10/h1-4H,5-6,10H2

> <INCHI_KEY>
MGSKVZWGBWPBTF-UHFFFAOYSA-N

> <FORMULA>
C8H10FNO2S

> <MOLECULAR_WEIGHT>
203.234

> <EXACT_MASS>
203.041627464

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
19.277608549869335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-aminoethyl)benzene-1-sulfonyl fluoride

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
1.0463892376666664

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.279406117625227

> <JCHEM_POLAR_SURFACE_AREA>
60.16

> <JCHEM_REFRACTIVITY>
48.845600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aebsf

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0246285 (4-(2-Aminoethyl)benzenesulfonyl fluoride)

HMDB0246285
     RDKit          3D
4-(2-Aminoethyl)benzenesulfonyl fluoride
 23 23  0  0  0  0  0  0  0  0999 V2000
   -4.0746   -0.1501   -0.7522 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6558    0.1515   -0.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9030   -0.6557    0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4476   -0.3687    0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1360    0.6554    0.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4912    0.8619    0.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2875    0.1048   -0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0123    0.4734   -0.3347 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.7847   -0.7531   -0.6390 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4336    1.1181    0.9695 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    1.5957   -1.5679 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7043   -0.9054   -0.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3478   -1.1393   -0.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2608   -0.2194    0.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5985    0.6984   -1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2913   -0.0758   -1.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5388    1.2298   -0.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3116   -0.3929    1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1048   -1.7316   -0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4657    1.2840    1.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9377    1.6805    1.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3235   -1.5188   -1.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0636   -1.9427   -1.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
  7 12  1  0
 12 13  2  0
 13  4  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  5 20  1  0
  6 21  1  0
 12 22  1  0
 13 23  1  0
M  END
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PDB for HMDB0246285 (4-(2-Aminoethyl)benzenesulfonyl fluoride)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: AES                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       2.452  -0.249   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.452  -1.789   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.119  -2.559   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0       1.119  -4.099   0.000  0.00  0.00           S+0
HETATM    5  F   UNK     0       1.119  -5.639   0.000  0.00  0.00           F+0
HETATM    6  O   UNK     0       2.659  -4.099   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -0.421  -4.099   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.215  -1.789   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.215  -0.249   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.119   0.521   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.119   2.061   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.452   2.831   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       2.452   4.371   0.000  0.00  0.00           N+0
CONECT    1    2   10                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5    6    7                                             
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    4                                                            
CONECT    8    3    9                                                       
CONECT    9    8   10                                                       
CONECT   10    1    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0246285 (4-(2-Aminoethyl)benzenesulfonyl fluoride)

COMPND    HMDB0246285
HETATM    1  N1  UNL     1      -4.075  -0.150  -0.752  1.00  0.00           N  
HETATM    2  C1  UNL     1      -2.656   0.151  -0.886  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.903  -0.656   0.152  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.448  -0.369   0.040  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.136   0.655   0.759  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.491   0.862   0.604  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.287   0.105  -0.226  1.00  0.00           C  
HETATM    8  S1  UNL     1       4.012   0.473  -0.335  1.00  0.00           S  
HETATM    9  O1  UNL     1       4.785  -0.753  -0.639  1.00  0.00           O  
HETATM   10  O2  UNL     1       4.434   1.118   0.969  1.00  0.00           O  
HETATM   11  F1  UNL     1       4.258   1.596  -1.568  1.00  0.00           F  
HETATM   12  C7  UNL     1       1.704  -0.905  -0.933  1.00  0.00           C  
HETATM   13  C8  UNL     1       0.348  -1.139  -0.801  1.00  0.00           C  
HETATM   14  H1  UNL     1      -4.261  -0.219   0.276  1.00  0.00           H  
HETATM   15  H2  UNL     1      -4.598   0.698  -1.074  1.00  0.00           H  
HETATM   16  H3  UNL     1      -2.291  -0.076  -1.906  1.00  0.00           H  
HETATM   17  H4  UNL     1      -2.539   1.230  -0.639  1.00  0.00           H  
HETATM   18  H5  UNL     1      -2.312  -0.393   1.152  1.00  0.00           H  
HETATM   19  H6  UNL     1      -2.105  -1.732  -0.097  1.00  0.00           H  
HETATM   20  H7  UNL     1      -0.466   1.284   1.433  1.00  0.00           H  
HETATM   21  H8  UNL     1       1.938   1.681   1.183  1.00  0.00           H  
HETATM   22  H9  UNL     1       2.323  -1.519  -1.599  1.00  0.00           H  
HETATM   23  H10 UNL     1      -0.064  -1.943  -1.376  1.00  0.00           H  
CONECT    1    2   14   15
CONECT    2    3   16   17
CONECT    3    4   18   19
CONECT    4    5    5   13
CONECT    5    6   20
CONECT    6    7    7   21
CONECT    7    8   12
CONECT    8    9    9   10   10
CONECT    8   11
CONECT   12   13   13   22
CONECT   13   23
END
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SMILES for HMDB0246285 (4-(2-Aminoethyl)benzenesulfonyl fluoride)

NCCC1=CC=C(C=C1)S(F)(=O)=O
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INCHI for HMDB0246285 (4-(2-Aminoethyl)benzenesulfonyl fluoride)

InChI=1S/C8H10FNO2S/c9-13(11,12)8-3-1-7(2-4-8)5-6-10/h1-4H,5-6,10H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-(2-Aminoethyl)benzenesulphonyl fluorideGenerator
4-beta-AminoethylbenzolsulfofluorideHMDB
4-(2-Aminoethyl) benzenesulfonyl fluoride hydrochlorideHMDB
AEBSFHMDB
PefablocHMDB
4-(2-Aminoethyl)benzenesulfonylfluorideHMDB
4-(2-Aminoethyl)benzene-1-sulphonyl fluorideHMDB
Chemical FormulaC8H10FNO2S
Average Molecular Weight203.234
Monoisotopic Molecular Weight203.041627464
IUPAC Name4-(2-aminoethyl)benzene-1-sulfonyl fluoride
Traditional Nameaebsf
CAS Registry NumberNot Available
SMILES
NCCC1=CC=C(C=C1)S(F)(=O)=O
InChI Identifier
InChI=1S/C8H10FNO2S/c9-13(11,12)8-3-1-7(2-4-8)5-6-10/h1-4H,5-6,10H2
InChI KeyMGSKVZWGBWPBTF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenethylamines. Phenethylamines are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenethylamines
Direct ParentPhenethylamines
Alternative Parents
Substituents
  • Phenethylamine
  • Benzenesulfonyl group
  • 2-arylethylamine
  • Aralkylamine
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Sulfonyl fluoride
  • Sulfonyl halide
  • Sulfonyl
  • Organonitrogen compound
  • Primary aliphatic amine
  • Organopnictogen compound
  • Primary amine
  • Organic nitrogen compound
  • Organosulfur compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
logP1.42ALOGPS
logP1.05ChemAxon
logS-2.7ALOGPS
pKa (Strongest Basic)9.28ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area60.16 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity48.85 m³·mol⁻¹ChemAxon
Polarizability19.28 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+143.99430932474
DeepCCS[M-H]-140.16630932474
DeepCCS[M-2H]-177.61530932474
DeepCCS[M+Na]+153.1630932474
AllCCS[M+H]+143.932859911
AllCCS[M+H-H2O]+139.832859911
AllCCS[M+NH4]+147.632859911
AllCCS[M+Na]+148.732859911
AllCCS[M-H]-140.032859911
AllCCS[M+Na-2H]-140.932859911
AllCCS[M+HCOO]-142.032859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202210.2731 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.39 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid929.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid336.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid116.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid196.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid77.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid301.5 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid335.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)669.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid792.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid290.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid900.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid227.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid271.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate467.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA384.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water181.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-(2-Aminoethyl)benzenesulfonyl fluorideNCCC1=CC=C(C=C1)S(F)(=O)=O3034.1Standard polar33892256
4-(2-Aminoethyl)benzenesulfonyl fluorideNCCC1=CC=C(C=C1)S(F)(=O)=O1691.4Standard non polar33892256
4-(2-Aminoethyl)benzenesulfonyl fluorideNCCC1=CC=C(C=C1)S(F)(=O)=O1640.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-(2-Aminoethyl)benzenesulfonyl fluoride,1TMS,isomer #1C[Si](C)(C)NCCC1=CC=C(S(=O)(=O)F)C=C11912.8Semi standard non polar33892256
4-(2-Aminoethyl)benzenesulfonyl fluoride,1TMS,isomer #1C[Si](C)(C)NCCC1=CC=C(S(=O)(=O)F)C=C11819.5Standard non polar33892256
4-(2-Aminoethyl)benzenesulfonyl fluoride,1TMS,isomer #1C[Si](C)(C)NCCC1=CC=C(S(=O)(=O)F)C=C12246.5Standard polar33892256
4-(2-Aminoethyl)benzenesulfonyl fluoride,2TMS,isomer #1C[Si](C)(C)N(CCC1=CC=C(S(=O)(=O)F)C=C1)[Si](C)(C)C2031.1Semi standard non polar33892256
4-(2-Aminoethyl)benzenesulfonyl fluoride,2TMS,isomer #1C[Si](C)(C)N(CCC1=CC=C(S(=O)(=O)F)C=C1)[Si](C)(C)C2039.2Standard non polar33892256
4-(2-Aminoethyl)benzenesulfonyl fluoride,2TMS,isomer #1C[Si](C)(C)N(CCC1=CC=C(S(=O)(=O)F)C=C1)[Si](C)(C)C2165.5Standard polar33892256
4-(2-Aminoethyl)benzenesulfonyl fluoride,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCC1=CC=C(S(=O)(=O)F)C=C12146.1Semi standard non polar33892256
4-(2-Aminoethyl)benzenesulfonyl fluoride,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCC1=CC=C(S(=O)(=O)F)C=C12040.2Standard non polar33892256
4-(2-Aminoethyl)benzenesulfonyl fluoride,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCC1=CC=C(S(=O)(=O)F)C=C12328.2Standard polar33892256
4-(2-Aminoethyl)benzenesulfonyl fluoride,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CCC1=CC=C(S(=O)(=O)F)C=C1)[Si](C)(C)C(C)(C)C2521.1Semi standard non polar33892256
4-(2-Aminoethyl)benzenesulfonyl fluoride,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CCC1=CC=C(S(=O)(=O)F)C=C1)[Si](C)(C)C(C)(C)C2472.8Standard non polar33892256
4-(2-Aminoethyl)benzenesulfonyl fluoride,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CCC1=CC=C(S(=O)(=O)F)C=C1)[Si](C)(C)C(C)(C)C2317.6Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-(2-Aminoethyl)benzenesulfonyl fluoride GC-MS (Non-derivatized) - 70eV, Positivesplash10-00si-7900000000-f8fa0f8edb7d9f719cf22017-08-28Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-(2-Aminoethyl)benzenesulfonyl fluoride 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 - 4-(2-Aminoethyl)benzenesulfonyl fluoride 10V, Positive-QTOFsplash10-0udr-0960000000-ac1dc77a62e7e693cfd92017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(2-Aminoethyl)benzenesulfonyl fluoride 20V, Positive-QTOFsplash10-0f79-1910000000-782b34e6b14f767f06cc2017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(2-Aminoethyl)benzenesulfonyl fluoride 40V, Positive-QTOFsplash10-0udi-8900000000-a9dcb713a89e9ace5ddf2017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(2-Aminoethyl)benzenesulfonyl fluoride 10V, Negative-QTOFsplash10-0udi-0090000000-9abcce46722c5809735e2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(2-Aminoethyl)benzenesulfonyl fluoride 20V, Negative-QTOFsplash10-0udi-2190000000-98a17384f1d8430e46cc2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(2-Aminoethyl)benzenesulfonyl fluoride 40V, Negative-QTOFsplash10-001i-9200000000-2e253fa081c79b9cb23b2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(2-Aminoethyl)benzenesulfonyl fluoride 10V, Positive-QTOFsplash10-0udi-0390000000-58012f5deb6f9885806f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(2-Aminoethyl)benzenesulfonyl fluoride 20V, Positive-QTOFsplash10-0udi-1960000000-961ddbdc076d60f96ccc2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(2-Aminoethyl)benzenesulfonyl fluoride 40V, Positive-QTOFsplash10-00kf-9200000000-edb9eea626f5a8366f242021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(2-Aminoethyl)benzenesulfonyl fluoride 10V, Negative-QTOFsplash10-0udi-0090000000-04e800ff623fef76385c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(2-Aminoethyl)benzenesulfonyl fluoride 20V, Negative-QTOFsplash10-0udi-0090000000-2c03a49b1751a2cb11162021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(2-Aminoethyl)benzenesulfonyl fluoride 40V, Negative-QTOFsplash10-001i-9200000000-b9a167c4a884fd23dac62021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB07347
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID1638
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound1701
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 ]