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Showing metabocard for p-Chlorobenzenesulfonamide (HMDB0061173)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-07-22 19:52:30 UTC
Update Date2023-02-21 17:30:21 UTC
HMDB IDHMDB0061173
Secondary Accession Numbers
  • HMDB61173
Metabolite Identification
Common Namep-Chlorobenzenesulfonamide
Descriptionp-Chlorobenzenesulfonamide 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. p-Chlorobenzenesulfonamide is a very weakly acidic compound (based on its pKa). Chlorpropamide is a drug in the sulfonylurea class used to treat type 2 diabetes mellitus. It is a long-acting 1st generation sulfonylurea. p-Chlorobenzenesulfonamide is a metabolite of chlorpropamide. It has more side effects than other sulfonylureas and its use is no longer recommended.
Structure
Data?1677000621
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0061173 (p-Chlorobenzenesulfonamide)

98645-45-5.mol
  Mrv0541 07221312522D          

 11 11  0  0  0  0            999 V2000
   -1.2486    0.0019    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4134   -0.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4583    0.8152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0737   -0.1239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1826   -0.8152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0039   -0.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060    0.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8211   -0.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8271    0.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2386   -0.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0737   -0.0140    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0061173 (p-Chlorobenzenesulfonamide)

HMDB0061173
     RDKit          3D
p-Chlorobenzenesulfonamide
 17 17  0  0  0  0  0  0  0  0999 V2000
    2.9493    0.6881   -0.1351 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9906   -0.7280    0.0411 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.2367   -1.6259   -1.1262 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3097   -1.3796    1.3464 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2734   -0.3297    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4488   -0.2934   -1.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8065    0.0179   -1.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4697    0.3022    0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1761    0.7022    0.0699 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7425    0.2642    1.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3953   -0.0444    1.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9384    1.0606   -1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7063    1.4275    0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0706   -0.5175   -2.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3667    0.0447   -2.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2461    0.4835    2.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1769   -0.0724    2.1615 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
  8 10  1  0
 10 11  2  0
 11  5  1  0
  1 12  1  0
  1 13  1  0
  6 14  1  0
  7 15  1  0
 10 16  1  0
 11 17  1  0
M  END
Download

3D SDF for HMDB0061173 (p-Chlorobenzenesulfonamide)

98645-45-5.mol
  Mrv0541 07221312522D          

 11 11  0  0  0  0            999 V2000
   -1.2486    0.0019    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4134   -0.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4583    0.8152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0737   -0.1239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1826   -0.8152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0039   -0.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060    0.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8211   -0.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8271    0.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2386   -0.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0737   -0.0140    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061173

> <DATABASE_NAME>
hmdb

> <SMILES>
NS(=O)(=O)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H6ClNO2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H2,8,9,10)

> <INCHI_KEY>
HHHDJHHNEURCNV-UHFFFAOYSA-N

> <FORMULA>
C6H6ClNO2S

> <MOLECULAR_WEIGHT>
191.635

> <EXACT_MASS>
190.980776838

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.08141327676406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-chlorobenzene-1-sulfonamide

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
1.1833212619999998

> <ALOGPS_LOGS>
-2.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.684289159502255

> <JCHEM_POLAR_SURFACE_AREA>
60.160000000000004

> <JCHEM_REFRACTIVITY>
43.020700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-chlorobenzenesulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0061173 (p-Chlorobenzenesulfonamide)

HMDB0061173
     RDKit          3D
p-Chlorobenzenesulfonamide
 17 17  0  0  0  0  0  0  0  0999 V2000
    2.9493    0.6881   -0.1351 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9906   -0.7280    0.0411 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.2367   -1.6259   -1.1262 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3097   -1.3796    1.3464 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2734   -0.3297    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4488   -0.2934   -1.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8065    0.0179   -1.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4697    0.3022    0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1761    0.7022    0.0699 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7425    0.2642    1.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3953   -0.0444    1.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9384    1.0606   -1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7063    1.4275    0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0706   -0.5175   -2.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3667    0.0447   -2.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2461    0.4835    2.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1769   -0.0724    2.1615 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
  8 10  1  0
 10 11  2  0
 11  5  1  0
  1 12  1  0
  1 13  1  0
  6 14  1  0
  7 15  1  0
 10 16  1  0
 11 17  1  0
M  END
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PDB for HMDB0061173 (p-Chlorobenzenesulfonamide)

HEADER    PROTEIN                                 22-JUL-13   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 98645-45-5.mol                                    
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUL-13         0                                  
HETATM    1  S   UNK     0      -2.331   0.004   0.000  0.00  0.00           S+0
HETATM    2  C   UNK     0      -0.772  -0.004   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -2.722   1.522   0.000  0.00  0.00           N+0
HETATM    4  O   UNK     0      -3.871  -0.231   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -2.208  -1.522   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.007  -1.331   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.011   1.350   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.533  -1.343   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.544   1.339   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.312  -0.015   0.000  0.00  0.00           C+0
HETATM   11 Cl   UNK     0       3.871  -0.026   0.000  0.00  0.00          Cl+0
CONECT    1    2    3    4    5                                             
CONECT    2    1    6    7                                                  
CONECT    3    1                                                            
CONECT    4    1                                                            
CONECT    5    1                                                            
CONECT    6    2    8                                                       
CONECT    7    2    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   10                                                       
CONECT   10    8    9   11                                                  
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0061173 (p-Chlorobenzenesulfonamide)

COMPND    HMDB0061173
HETATM    1  N1  UNL     1       2.949   0.688  -0.135  1.00  0.00           N  
HETATM    2  S1  UNL     1       1.991  -0.728   0.041  1.00  0.00           S  
HETATM    3  O1  UNL     1       2.237  -1.626  -1.126  1.00  0.00           O  
HETATM    4  O2  UNL     1       2.310  -1.380   1.346  1.00  0.00           O  
HETATM    5  C1  UNL     1       0.273  -0.330   0.049  1.00  0.00           C  
HETATM    6  C2  UNL     1      -0.449  -0.293  -1.127  1.00  0.00           C  
HETATM    7  C3  UNL     1      -1.807   0.018  -1.152  1.00  0.00           C  
HETATM    8  C4  UNL     1      -2.470   0.302   0.023  1.00  0.00           C  
HETATM    9 CL1  UNL     1      -4.176   0.702   0.070  1.00  0.00          CL  
HETATM   10  C5  UNL     1      -1.743   0.264   1.195  1.00  0.00           C  
HETATM   11  C6  UNL     1      -0.395  -0.044   1.223  1.00  0.00           C  
HETATM   12  H1  UNL     1       2.938   1.061  -1.113  1.00  0.00           H  
HETATM   13  H2  UNL     1       2.706   1.428   0.564  1.00  0.00           H  
HETATM   14  H3  UNL     1       0.071  -0.518  -2.061  1.00  0.00           H  
HETATM   15  H4  UNL     1      -2.367   0.045  -2.077  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.246   0.484   2.119  1.00  0.00           H  
HETATM   17  H6  UNL     1       0.177  -0.072   2.161  1.00  0.00           H  
CONECT    1    2   12   13
CONECT    2    3    3    4    4
CONECT    2    5
CONECT    5    6    6   11
CONECT    6    7   14
CONECT    7    8    8   15
CONECT    8    9   10
CONECT   10   11   11   16
CONECT   11   17
END
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SMILES for HMDB0061173 (p-Chlorobenzenesulfonamide)

NS(=O)(=O)C1=CC=C(Cl)C=C1
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INCHI for HMDB0061173 (p-Chlorobenzenesulfonamide)

InChI=1S/C6H6ClNO2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H2,8,9,10)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
p-ChlorobenzenesulphonamideGenerator
4-ChlorobenzenesulphonamideGenerator
Chemical FormulaC6H6ClNO2S
Average Molecular Weight191.635
Monoisotopic Molecular Weight190.980776838
IUPAC Name4-chlorobenzene-1-sulfonamide
Traditional Name4-chlorobenzenesulfonamide
CAS Registry NumberNot Available
SMILES
NS(=O)(=O)C1=CC=C(Cl)C=C1
InChI Identifier
InChI=1S/C6H6ClNO2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H2,8,9,10)
InChI KeyHHHDJHHNEURCNV-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
  • Benzenesulfonamide
  • Benzenesulfonyl group
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Organosulfonic acid amide
  • Aminosulfonyl compound
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Sulfonyl
  • Organochloride
  • Organohalogen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
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
Water Solubility1.52 g/LALOGPS
logP1.04ALOGPS
logP1.18ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)9.68ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area60.16 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity43.02 m³·mol⁻¹ChemAxon
Polarizability17.08 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+132.29730932474
DeepCCS[M-H]-129.50330932474
DeepCCS[M-2H]-165.51430932474
DeepCCS[M+Na]+140.16530932474
AllCCS[M+H]+139.032859911
AllCCS[M+H-H2O]+134.732859911
AllCCS[M+NH4]+142.932859911
AllCCS[M+Na]+144.132859911
AllCCS[M-H]-131.732859911
AllCCS[M+Na-2H]-133.132859911
AllCCS[M+HCOO]-134.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
p-ChlorobenzenesulfonamideNS(=O)(=O)C1=CC=C(Cl)C=C12441.8Standard polar33892256
p-ChlorobenzenesulfonamideNS(=O)(=O)C1=CC=C(Cl)C=C11738.6Standard non polar33892256
p-ChlorobenzenesulfonamideNS(=O)(=O)C1=CC=C(Cl)C=C11734.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
p-Chlorobenzenesulfonamide,1TMS,isomer #1C[Si](C)(C)NS(=O)(=O)C1=CC=C(Cl)C=C11796.2Semi standard non polar33892256
p-Chlorobenzenesulfonamide,1TMS,isomer #1C[Si](C)(C)NS(=O)(=O)C1=CC=C(Cl)C=C11718.7Standard non polar33892256
p-Chlorobenzenesulfonamide,1TMS,isomer #1C[Si](C)(C)NS(=O)(=O)C1=CC=C(Cl)C=C12318.4Standard polar33892256
p-Chlorobenzenesulfonamide,2TMS,isomer #1C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(Cl)C=C11786.2Semi standard non polar33892256
p-Chlorobenzenesulfonamide,2TMS,isomer #1C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(Cl)C=C11924.6Standard non polar33892256
p-Chlorobenzenesulfonamide,2TMS,isomer #1C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(Cl)C=C12311.6Standard polar33892256
p-Chlorobenzenesulfonamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC=C(Cl)C=C12045.6Semi standard non polar33892256
p-Chlorobenzenesulfonamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC=C(Cl)C=C11987.9Standard non polar33892256
p-Chlorobenzenesulfonamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC=C(Cl)C=C12390.9Standard polar33892256
p-Chlorobenzenesulfonamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(Cl)C=C12276.0Semi standard non polar33892256
p-Chlorobenzenesulfonamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(Cl)C=C12408.6Standard non polar33892256
p-Chlorobenzenesulfonamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(Cl)C=C12416.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - p-Chlorobenzenesulfonamide GC-MS (Non-derivatized) - 70eV, Positivesplash10-01vp-5900000000-6bd752b8ce506b854e272017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - p-Chlorobenzenesulfonamide 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-Chlorobenzenesulfonamide LC-ESI-QFT , negative-QTOFsplash10-004r-0900000000-54b00c53f12cbe49392a2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Chlorobenzenesulfonamide LC-ESI-QFT , negative-QTOFsplash10-004i-9300000000-4636017a2136fe8e0e8e2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Chlorobenzenesulfonamide LC-ESI-QFT , negative-QTOFsplash10-004i-9000000000-279f8e0ec6402653dfd12017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Chlorobenzenesulfonamide LC-ESI-QFT , negative-QTOFsplash10-01t9-9000000000-2057bc97f898df8da5e72017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Chlorobenzenesulfonamide 90V, Negative-QTOFsplash10-01t9-9000000000-afbc4d542aa4db5847da2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Chlorobenzenesulfonamide 75V, Negative-QTOFsplash10-004i-9000000000-a31f2a41154c48b7f1302021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Chlorobenzenesulfonamide 60V, Negative-QTOFsplash10-004i-9300000000-b8aed95042af3e7808ef2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Chlorobenzenesulfonamide 15V, Negative-QTOFsplash10-004r-0900000000-54b00c53f12cbe49392a2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Chlorobenzenesulfonamide 10V, Positive-QTOFsplash10-0006-0900000000-bd4e68d7e005a1b7d35b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Chlorobenzenesulfonamide 20V, Positive-QTOFsplash10-0006-0900000000-20d660d96b0bba7ff63d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Chlorobenzenesulfonamide 40V, Positive-QTOFsplash10-03di-2900000000-5eb010e3eb5cd13c061a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Chlorobenzenesulfonamide 10V, Negative-QTOFsplash10-000i-0900000000-cca09377c3ef55612bd92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Chlorobenzenesulfonamide 20V, Negative-QTOFsplash10-000i-0900000000-5518f40551bc29fb66182016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Chlorobenzenesulfonamide 40V, Negative-QTOFsplash10-004i-9700000000-f23fe3be54ec44309e9f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Chlorobenzenesulfonamide 10V, Negative-QTOFsplash10-000i-0900000000-876b4164cb2f735a431c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Chlorobenzenesulfonamide 20V, Negative-QTOFsplash10-000i-0900000000-ff4625105e1533fc37ab2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Chlorobenzenesulfonamide 40V, Negative-QTOFsplash10-001i-9000000000-0ffabdbdc298cd979d662021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Chlorobenzenesulfonamide 10V, Positive-QTOFsplash10-0006-0900000000-a0c6b401a907d396f1212021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Chlorobenzenesulfonamide 20V, Positive-QTOFsplash10-0006-0900000000-95ed3d5c4e8c51f916992021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Chlorobenzenesulfonamide 40V, Positive-QTOFsplash10-03di-5900000000-68e77f0da7c8004d24712021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
 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 Compound66824
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 ReferencesNot Available