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Showing metabocard for N-Chloro-p-toluenesulfonamide (HMDB0255098)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 14:39:25 UTC
Update Date2021-09-26 23:09:38 UTC
HMDB IDHMDB0255098
Secondary Accession NumbersNone
Metabolite Identification
Common NameN-Chloro-p-toluenesulfonamide
DescriptionN-chlorotoluene-p-sulfonamide belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring. N-chlorotoluene-p-sulfonamide is a weakly acidic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). N-chloro-p-toluenesulfonamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-Chloro-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 HMDB0255098 (N-Chloro-p-toluenesulfonamide)


  Mrv1652306031606552D          

 12 12  0  0  0  0            999 V2000
    0.7145   -1.2375    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
    0.0000   -0.0000    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
    0.0000    0.8250    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 N   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
   -0.1105    2.0625    0.0000 O   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
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  1  1  0  0  0  0
  6  2  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  9  8  1  0  0  0  0
 12  7  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  2  0  0  0  0
 12 11  2  0  0  0  0
M  END
Download

3D MOL for HMDB0255098 (N-Chloro-p-toluenesulfonamide)

HMDB0255098
     RDKit          3D
N-Chloro-p-toluenesulfonamide
 20 20  0  0  0  0  0  0  0  0999 V2000
    3.2700    0.1187    0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193    0.0004    0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2293    0.6746   -0.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1341    0.5637   -1.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8818   -0.2387   -0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6137   -0.3811   -0.6392 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.1005   -1.7414   -0.2299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8388   -0.1498   -2.0984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4309    0.8607    0.2496 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8795    0.3405    1.8339 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3176   -0.9232    0.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0379   -0.7924    0.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5292   -0.0567    1.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5807    1.1559    0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -0.6549   -0.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8290    1.3058   -1.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6171    1.0921   -1.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8121    1.6917    0.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9627   -1.5357    1.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4834   -1.3301    1.7692 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  2  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
  5 11  1  0
 11 12  2  0
 12  2  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  4 17  1  0
  9 18  1  0
 11 19  1  0
 12 20  1  0
M  END
Download

3D SDF for HMDB0255098 (N-Chloro-p-toluenesulfonamide)


  Mrv1652306031606552D          

 12 12  0  0  0  0            999 V2000
    0.7145   -1.2375    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
    0.0000   -0.0000    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
    0.0000    0.8250    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 N   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
   -0.1105    2.0625    0.0000 O   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
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  1  1  0  0  0  0
  6  2  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  9  8  1  0  0  0  0
 12  7  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  2  0  0  0  0
 12 11  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255098

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H8ClNO2S/c1-6-2-4-7(5-3-6)12(10,11)9-8/h2-5,9H,1H3

> <INCHI_KEY>
NXTVQNIVUKXOIL-UHFFFAOYSA-N

> <FORMULA>
C7H8ClNO2S

> <MOLECULAR_WEIGHT>
205.66

> <EXACT_MASS>
204.9964274

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
18.850247099819356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-chloro-4-methylbenzene-1-sulfonamide

> <ALOGPS_LOGP>
-1.63

> <JCHEM_LOGP>
1.854912559333333

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.887464325110907

> <JCHEM_POLAR_SURFACE_AREA>
46.17

> <JCHEM_REFRACTIVITY>
48.5934

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-chloro-p-toluenesulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0255098 (N-Chloro-p-toluenesulfonamide)

HMDB0255098
     RDKit          3D
N-Chloro-p-toluenesulfonamide
 20 20  0  0  0  0  0  0  0  0999 V2000
    3.2700    0.1187    0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193    0.0004    0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2293    0.6746   -0.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1341    0.5637   -1.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8818   -0.2387   -0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6137   -0.3811   -0.6392 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.1005   -1.7414   -0.2299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8388   -0.1498   -2.0984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4309    0.8607    0.2496 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8795    0.3405    1.8339 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3176   -0.9232    0.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0379   -0.7924    0.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5292   -0.0567    1.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5807    1.1559    0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -0.6549   -0.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8290    1.3058   -1.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6171    1.0921   -1.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8121    1.6917    0.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9627   -1.5357    1.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4834   -1.3301    1.7692 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  2  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
  5 11  1  0
 11 12  2  0
 12  2  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  4 17  1  0
  9 18  1  0
 11 19  1  0
 12 20  1  0
M  END
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PDB for HMDB0255098 (N-Chloro-p-toluenesulfonamide)

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8 Cl   UNK     0      -0.000   6.160   0.000  0.00  0.00          Cl+0
HETATM    9  N   UNK     0       1.334   5.390   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0       2.874   3.850   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -0.206   3.850   0.000  0.00  0.00           O+0
HETATM   12  S   UNK     0       1.334   3.850   0.000  0.00  0.00           S+0
CONECT    1    6                                                            
CONECT    2    4    6                                                       
CONECT    3    5    6                                                       
CONECT    4    2    7                                                       
CONECT    5    3    7                                                       
CONECT    6    1    2    3                                                  
CONECT    7    4    5   12                                                  
CONECT    8    9                                                            
CONECT    9    8   12                                                       
CONECT   10   12                                                            
CONECT   11   12                                                            
CONECT   12    7    9   10   11                                             
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0255098 (N-Chloro-p-toluenesulfonamide)

COMPND    HMDB0255098
HETATM    1  C1  UNL     1       3.270   0.119   0.386  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.819   0.000   0.127  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.229   0.675  -0.922  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.134   0.564  -1.166  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.882  -0.239  -0.331  1.00  0.00           C  
HETATM    6  S1  UNL     1      -2.614  -0.381  -0.639  1.00  0.00           S  
HETATM    7  O1  UNL     1      -3.100  -1.741  -0.230  1.00  0.00           O  
HETATM    8  O2  UNL     1      -2.839  -0.150  -2.098  1.00  0.00           O  
HETATM    9  N1  UNL     1      -3.431   0.861   0.250  1.00  0.00           N  
HETATM   10 CL1  UNL     1      -3.880   0.340   1.834  1.00  0.00          CL  
HETATM   11  C6  UNL     1      -0.318  -0.923   0.724  1.00  0.00           C  
HETATM   12  C7  UNL     1       1.038  -0.792   0.940  1.00  0.00           C  
HETATM   13  H1  UNL     1       3.529  -0.057   1.448  1.00  0.00           H  
HETATM   14  H2  UNL     1       3.581   1.156   0.095  1.00  0.00           H  
HETATM   15  H3  UNL     1       3.810  -0.655  -0.203  1.00  0.00           H  
HETATM   16  H4  UNL     1       1.829   1.306  -1.576  1.00  0.00           H  
HETATM   17  H5  UNL     1      -0.617   1.092  -1.994  1.00  0.00           H  
HETATM   18  H6  UNL     1      -2.812   1.692   0.249  1.00  0.00           H  
HETATM   19  H7  UNL     1      -0.963  -1.536   1.340  1.00  0.00           H  
HETATM   20  H8  UNL     1       1.483  -1.330   1.769  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    3   12
CONECT    3    4   16
CONECT    4    5    5   17
CONECT    5    6   11
CONECT    6    7    7    8    8
CONECT    6    9
CONECT    9   10   18
CONECT   11   12   12   19
CONECT   12   20
END
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SMILES for HMDB0255098 (N-Chloro-p-toluenesulfonamide)

CC1=CC=C(C=C1)S(=O)(=O)NCl
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INCHI for HMDB0255098 (N-Chloro-p-toluenesulfonamide)

InChI=1S/C7H8ClNO2S/c1-6-2-4-7(5-3-6)12(10,11)9-8/h2-5,9H,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
N-Chloro-p-toluenesulfonamideChEBI
N-Chloro-p-toluenesulphonamideGenerator
N-Chlorotoluene-p-sulphonamideGenerator
N-Chloro-4-methylbenzene-1-sulphonamideGenerator
Chemical FormulaC7H8ClNO2S
Average Molecular Weight205.66
Monoisotopic Molecular Weight204.9964274
IUPAC NameN-chloro-4-methylbenzene-1-sulfonamide
Traditional NameN-chloro-p-toluenesulfonamide
CAS Registry NumberNot Available
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NCl
InChI Identifier
InChI=1S/C7H8ClNO2S/c1-6-2-4-7(5-3-6)12(10,11)9-8/h2-5,9H,1H3
InChI KeyNXTVQNIVUKXOIL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzenesulfonamides
Direct ParentBenzenesulfonamides
Alternative Parents
Substituents
  • Tosyl compound
  • Benzenesulfonamide
  • Benzenesulfonyl group
  • Toluene
  • 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 location
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
logP-1.6ALOGPS
logP1.85ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)4.89ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.17 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity48.59 m³·mol⁻¹ChemAxon
Polarizability18.85 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]+139.67630932474
DeepCCS[M-H]-137.28130932474
DeepCCS[M-2H]-172.64430932474
DeepCCS[M+Na]+147.94830932474
AllCCS[M+H]+142.432859911
AllCCS[M+H-H2O]+138.232859911
AllCCS[M+NH4]+146.332859911
AllCCS[M+Na]+147.432859911
AllCCS[M-H]-137.232859911
AllCCS[M+Na-2H]-138.432859911
AllCCS[M+HCOO]-139.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N-Chloro-p-toluenesulfonamideCC1=CC=C(C=C1)S(=O)(=O)NCl2416.6Standard polar33892256
N-Chloro-p-toluenesulfonamideCC1=CC=C(C=C1)S(=O)(=O)NCl1733.9Standard non polar33892256
N-Chloro-p-toluenesulfonamideCC1=CC=C(C=C1)S(=O)(=O)NCl1692.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N-Chloro-p-toluenesulfonamide,1TMS,isomer #1CC1=CC=C(S(=O)(=O)N(Cl)[Si](C)(C)C)C=C11790.4Semi standard non polar33892256
N-Chloro-p-toluenesulfonamide,1TMS,isomer #1CC1=CC=C(S(=O)(=O)N(Cl)[Si](C)(C)C)C=C11774.9Standard non polar33892256
N-Chloro-p-toluenesulfonamide,1TMS,isomer #1CC1=CC=C(S(=O)(=O)N(Cl)[Si](C)(C)C)C=C12296.3Standard polar33892256
N-Chloro-p-toluenesulfonamide,1TBDMS,isomer #1CC1=CC=C(S(=O)(=O)N(Cl)[Si](C)(C)C(C)(C)C)C=C12018.4Semi standard non polar33892256
N-Chloro-p-toluenesulfonamide,1TBDMS,isomer #1CC1=CC=C(S(=O)(=O)N(Cl)[Si](C)(C)C(C)(C)C)C=C12009.3Standard non polar33892256
N-Chloro-p-toluenesulfonamide,1TBDMS,isomer #1CC1=CC=C(S(=O)(=O)N(Cl)[Si](C)(C)C(C)(C)C)C=C12359.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N-Chloro-p-toluenesulfonamide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f6x-9210000000-f12df0274a41f787ced82021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Chloro-p-toluenesulfonamide 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 - N-Chloro-p-toluenesulfonamide 10V, Positive-QTOFsplash10-0a4i-1390000000-66afc6d4d52ec09874082019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Chloro-p-toluenesulfonamide 20V, Positive-QTOFsplash10-0a4i-9580000000-af96ab30dac3fa7dc95b2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Chloro-p-toluenesulfonamide 40V, Positive-QTOFsplash10-002f-9000000000-83f30cf65aecc486b83a2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Chloro-p-toluenesulfonamide 10V, Negative-QTOFsplash10-0udi-0090000000-035c991301b3ea4fd1a52019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Chloro-p-toluenesulfonamide 20V, Negative-QTOFsplash10-0udi-1090000000-1d2961f063f603a3c3f02019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Chloro-p-toluenesulfonamide 40V, Negative-QTOFsplash10-0006-9020000000-74cc5f1d52fcece46c0e2019-02-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound31388
PDB IDNot Available
ChEBI ID53782
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 ]