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Showing metabocard for P-Toluenesulfonamide (HMDB0246504)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:31:18 UTC
Update Date2021-09-26 22:55:38 UTC
HMDB IDHMDB0246504
Secondary Accession NumbersNone
Metabolite Identification
Common NameP-Toluenesulfonamide
Descriptiontoluene-4-sulfonamide, also known as p-tosylamide or p-tolylsulfonamide, belongs to the class of organic compounds known as p-toluenesulfonamides. These are aromatic heterocyclic compounds containing a toluene that is p-substituted with a sulfonamide group. Based on a literature review very few articles have been published on toluene-4-sulfonamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). P-toluenesulfonamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically P-Toluenesulfonamide 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 HMDB0246504 (P-Toluenesulfonamide)


  Mrv1533004261507332D          

 11 11  0  0  0  0            999 V2000
    0.7145    2.0625    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    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 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
M  END
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3D MOL for HMDB0246504 (P-Toluenesulfonamide)

HMDB0246504
     RDKit          3D
P-Toluenesulfonamide
 20 20  0  0  0  0  0  0  0  0999 V2000
   -3.2450   -0.0077    0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7987   -0.0645    0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9395   -0.7178    1.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4116   -0.7747    0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9177   -0.1918   -0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6327   -0.3187   -0.7204 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.3924    1.0485    0.0131 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9218   -0.3912   -2.1884 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1183   -1.6042   -0.0793 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0477    0.4602   -1.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2928    0.5198   -0.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6674   -1.0339    0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3835    0.4416    1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8128    0.5764   -0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2666   -1.1963    1.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0885   -1.2939    1.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    0.7846    0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6987    1.8176    0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4388    0.9170   -2.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0118    1.0288   -1.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  6  9  2  0
  5 10  1  0
 10 11  2  0
 11  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  4 16  1  0
  7 17  1  0
  7 18  1  0
 10 19  1  0
 11 20  1  0
M  END
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3D SDF for HMDB0246504 (P-Toluenesulfonamide)


  Mrv1533004261507332D          

 11 11  0  0  0  0            999 V2000
    0.7145    2.0625    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    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 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246504

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=C(C=C1)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)

> <INCHI_KEY>
LMYRWZFENFIFIT-UHFFFAOYSA-N

> <FORMULA>
C7H9NO2S

> <MOLECULAR_WEIGHT>
171.21

> <EXACT_MASS>
171.035399708

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
16.84852350609902

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methylbenzene-1-sulfonamide

> <ALOGPS_LOGP>
0.72

> <JCHEM_LOGP>
1.0926979749999999

> <ALOGPS_LOGS>
-1.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.456077204492356

> <JCHEM_POLAR_SURFACE_AREA>
60.16

> <JCHEM_REFRACTIVITY>
43.2571

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
p-toluenesulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0246504 (P-Toluenesulfonamide)

HMDB0246504
     RDKit          3D
P-Toluenesulfonamide
 20 20  0  0  0  0  0  0  0  0999 V2000
   -3.2450   -0.0077    0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7987   -0.0645    0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9395   -0.7178    1.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4116   -0.7747    0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9177   -0.1918   -0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6327   -0.3187   -0.7204 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.3924    1.0485    0.0131 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9218   -0.3912   -2.1884 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1183   -1.6042   -0.0793 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0477    0.4602   -1.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2928    0.5198   -0.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6674   -1.0339    0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3835    0.4416    1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8128    0.5764   -0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2666   -1.1963    1.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0885   -1.2939    1.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    0.7846    0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6987    1.8176    0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4388    0.9170   -2.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0118    1.0288   -1.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  6  9  2  0
  5 10  1  0
 10 11  2  0
 11  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  4 16  1  0
  7 17  1  0
  7 18  1  0
 10 19  1  0
 11 20  1  0
M  END
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PDB for HMDB0246504 (P-Toluenesulfonamide)

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0       1.334  -2.310   0.000  0.00  0.00           S+0
HETATM    9  O   UNK     0       1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -0.206  -2.310   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       2.874  -2.310   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0246504 (P-Toluenesulfonamide)

COMPND    HMDB0246504
HETATM    1  C1  UNL     1      -3.245  -0.008   0.586  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.799  -0.065   0.231  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.939  -0.718   1.072  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.412  -0.775   0.747  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.918  -0.192  -0.401  1.00  0.00           C  
HETATM    6  S1  UNL     1       2.633  -0.319  -0.720  1.00  0.00           S  
HETATM    7  N1  UNL     1       3.392   1.048   0.013  1.00  0.00           N  
HETATM    8  O1  UNL     1       2.922  -0.391  -2.188  1.00  0.00           O  
HETATM    9  O2  UNL     1       3.118  -1.604  -0.079  1.00  0.00           O  
HETATM   10  C6  UNL     1       0.048   0.460  -1.236  1.00  0.00           C  
HETATM   11  C7  UNL     1      -1.293   0.520  -0.919  1.00  0.00           C  
HETATM   12  H1  UNL     1      -3.667  -1.034   0.648  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.384   0.442   1.610  1.00  0.00           H  
HETATM   14  H3  UNL     1      -3.813   0.576  -0.180  1.00  0.00           H  
HETATM   15  H4  UNL     1      -1.267  -1.196   1.987  1.00  0.00           H  
HETATM   16  H5  UNL     1       1.089  -1.294   1.417  1.00  0.00           H  
HETATM   17  H6  UNL     1       3.750   0.785   0.959  1.00  0.00           H  
HETATM   18  H7  UNL     1       2.699   1.818   0.149  1.00  0.00           H  
HETATM   19  H8  UNL     1       0.439   0.917  -2.134  1.00  0.00           H  
HETATM   20  H9  UNL     1      -2.012   1.029  -1.559  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    3   11
CONECT    3    4   15
CONECT    4    5    5   16
CONECT    5    6   10
CONECT    6    7    8    8    9
CONECT    6    9
CONECT    7   17   18
CONECT   10   11   11   19
CONECT   11   20
END
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SMILES for HMDB0246504 (P-Toluenesulfonamide)

CC1=CC=C(C=C1)S(N)(=O)=O
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INCHI for HMDB0246504 (P-Toluenesulfonamide)

InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4-ToluenesulfonamideChEBI
p-ToluenesulfonamideChEBI
p-TolylsulfonamideChEBI
p-TosylamideChEBI
TosylamideChEBI
4-ToluenesulphonamideGenerator
p-ToluenesulphonamideGenerator
p-TolylsulphonamideGenerator
Toluene-4-sulphonamideGenerator
4-MethylbenzenesulfonamideMeSH
4-Toluenesulfonamide hydrochlorideMeSH
4-Toluenesulfonamide, 6-(14)C-labeledMeSH
4-Toluenesulfonamide, mercury (+2) salt (1:1)MeSH
4-Toluenesulfonamide, mercury (+2) salt (2:1)MeSH
4-Toluenesulfonamide, monopotassium saltMeSH
4-Toluenesulfonamide, monosilver saltMeSH
4-Toluenesulfonamide, monosodium saltMeSH
4-ToluenesulfonylamideMeSH
Para-toluenesulfonamideMeSH
Para-toluenesulphonamideMeSH
4-MethylbenzenesulphonamideGenerator
Chemical FormulaC7H9NO2S
Average Molecular Weight171.21
Monoisotopic Molecular Weight171.035399708
IUPAC Name4-methylbenzene-1-sulfonamide
Traditional Namep-toluenesulfonamide
CAS Registry NumberNot Available
SMILES
CC1=CC=C(C=C1)S(N)(=O)=O
InChI Identifier
InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)
InChI KeyLMYRWZFENFIFIT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as p-toluenesulfonamides. These are aromatic heterocyclic compounds containing a toluene that is p-substituted with a sulfonamide group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassToluenes
Direct ParentP-toluenesulfonamides
Alternative Parents
Substituents
  • P-toluenesulfonamide
  • Benzenesulfonamide
  • Benzenesulfonyl group
  • Organosulfonic acid amide
  • Aminosulfonyl compound
  • Sulfonyl
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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
logP0.72ALOGPS
logP1.09ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)10.46ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area60.16 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity43.26 m³·mol⁻¹ChemAxon
Polarizability16.85 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]+134.93930932474
DeepCCS[M-H]-131.11230932474
DeepCCS[M-2H]-168.68130932474
DeepCCS[M+Na]+144.2230932474
AllCCS[M+H]+136.032859911
AllCCS[M+H-H2O]+131.632859911
AllCCS[M+NH4]+140.132859911
AllCCS[M+Na]+141.332859911
AllCCS[M-H]-131.932859911
AllCCS[M+Na-2H]-133.332859911
AllCCS[M+HCOO]-134.932859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202210.9906 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20220.75 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1309.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid363.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid125.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid224.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid96.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid343.0 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 Acid452.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)118.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid881.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid335.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1009.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid248.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid337.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate403.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA229.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water140.1 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
P-ToluenesulfonamideCC1=CC=C(C=C1)S(N)(=O)=O2472.2Standard polar33892256
P-ToluenesulfonamideCC1=CC=C(C=C1)S(N)(=O)=O1644.8Standard non polar33892256
P-ToluenesulfonamideCC1=CC=C(C=C1)S(N)(=O)=O1691.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
P-Toluenesulfonamide,1TMS,isomer #1CC1=CC=C(S(=O)(=O)N[Si](C)(C)C)C=C11813.4Semi standard non polar33892256
P-Toluenesulfonamide,1TMS,isomer #1CC1=CC=C(S(=O)(=O)N[Si](C)(C)C)C=C11625.3Standard non polar33892256
P-Toluenesulfonamide,1TMS,isomer #1CC1=CC=C(S(=O)(=O)N[Si](C)(C)C)C=C12139.7Standard polar33892256
P-Toluenesulfonamide,2TMS,isomer #1CC1=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C11772.8Semi standard non polar33892256
P-Toluenesulfonamide,2TMS,isomer #1CC1=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C11844.7Standard non polar33892256
P-Toluenesulfonamide,2TMS,isomer #1CC1=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C12171.6Standard polar33892256
P-Toluenesulfonamide,1TBDMS,isomer #1CC1=CC=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C12024.5Semi standard non polar33892256
P-Toluenesulfonamide,1TBDMS,isomer #1CC1=CC=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C11881.1Standard non polar33892256
P-Toluenesulfonamide,1TBDMS,isomer #1CC1=CC=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C12229.4Standard polar33892256
P-Toluenesulfonamide,2TBDMS,isomer #1CC1=CC=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12257.1Semi standard non polar33892256
P-Toluenesulfonamide,2TBDMS,isomer #1CC1=CC=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12306.8Standard non polar33892256
P-Toluenesulfonamide,2TBDMS,isomer #1CC1=CC=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12300.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - P-Toluenesulfonamide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9200000000-782f24df64659fdb5d452021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - P-Toluenesulfonamide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - P-Toluenesulfonamide 45V, Positive-QTOFsplash10-014l-4900000000-9d7175ea486d4cad477d2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - P-Toluenesulfonamide 30V, Positive-QTOFsplash10-0aor-1900000000-86d5d6a3a5ec7ceba0de2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - P-Toluenesulfonamide 55V, Positive-QTOFsplash10-0a4i-0900000000-48e38f032bf8f1e26fba2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - P-Toluenesulfonamide 35V, Positive-QTOFsplash10-0aou-4900000000-b820a17eb7c07078e3bf2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - P-Toluenesulfonamide 30V, Negative-QTOFsplash10-00di-0900000000-ff335164570c6f54526a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - P-Toluenesulfonamide 45V, Negative-QTOFsplash10-0ab9-2900000000-397efe2089aae059e14f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - P-Toluenesulfonamide 75V, Negative-QTOFsplash10-056r-9400000000-96f18ebfbdd1480e23332021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - P-Toluenesulfonamide 60V, Negative-QTOFsplash10-0a6r-7900000000-2194a90e9255475790782021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - P-Toluenesulfonamide 15V, Negative-QTOFsplash10-00di-0900000000-bc8d6e7117cdf4b259392021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - P-Toluenesulfonamide 20V, Positive-QTOFsplash10-014i-0900000000-40b4690608d7404c5c742021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - P-Toluenesulfonamide 10V, Positive-QTOFsplash10-0a4i-0900000000-a1a385bbfd32cb0dacb72021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - P-Toluenesulfonamide 15V, Negative-QTOFsplash10-00di-0900000000-b0ccf286f173a39245b22021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - P-Toluenesulfonamide 30V, Negative-QTOFsplash10-00di-0900000000-1453b294156dc83d9cf82021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - P-Toluenesulfonamide 60V, Negative-QTOFsplash10-0a6r-5900000000-9a8941a2aba77d52f7862021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - P-Toluenesulfonamide 45V, Negative-QTOFsplash10-05fr-1900000000-51977472240dd2e2c8842021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - P-Toluenesulfonamide 120V, Negative-QTOFsplash10-03di-9000000000-09c06a6ac4640101f3422021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - P-Toluenesulfonamide 150V, Negative-QTOFsplash10-03di-9000000000-82daff1a7de9cc6bc7822021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - P-Toluenesulfonamide 90V, Negative-QTOFsplash10-01t9-9100000000-1dfa1b7145ed1fe6894d2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - P-Toluenesulfonamide 90V, Negative-QTOFsplash10-01t9-9100000000-aeec1cc6c2d88c347cf42021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - P-Toluenesulfonamide 10V, Positive-QTOFsplash10-00di-0900000000-5869655704b3ac01156a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - P-Toluenesulfonamide 20V, Positive-QTOFsplash10-00di-1900000000-608aefe9dbf1c40805632016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - P-Toluenesulfonamide 40V, Positive-QTOFsplash10-0fvl-9100000000-853d47ce6bd544aa77ec2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - P-Toluenesulfonamide 10V, Negative-QTOFsplash10-00di-0900000000-0dc2f8635dd1e11a7e442016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - P-Toluenesulfonamide 20V, Negative-QTOFsplash10-00di-2900000000-8ff1e4a346d815a158e52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - P-Toluenesulfonamide 40V, Negative-QTOFsplash10-004i-9200000000-940cf96aae690689b8702016-08-03Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID6033
KEGG Compound IDC14412
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6269
PDB IDNot Available
ChEBI ID34435
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1698711
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 ]