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Showing metabocard for 2-Phenylethynesulfonamide (HMDB0256545)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 17:03:37 UTC
Update Date2021-09-26 23:12:17 UTC
HMDB IDHMDB0256545
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Phenylethynesulfonamide
Description2-Phenylethynesulfonamide, also known as pes derivative pesa or PFT-mu, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Based on a literature review a significant number of articles have been published on 2-Phenylethynesulfonamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-phenylethynesulfonamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Phenylethynesulfonamide 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 HMDB0256545 (2-Phenylethynesulfonamide)

  Mrv1652309112119032D          

 12 12  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  3  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
M  END
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3D MOL for HMDB0256545 (2-Phenylethynesulfonamide)

HMDB0256545
     RDKit          3D
2-Phenylethynesulfonamide
 19 19  0  0  0  0  0  0  0  0999 V2000
    4.1099   -1.1897   -1.0087 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5597    0.0706    0.0472 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.0499   -0.1359    1.4337 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0934    1.3671   -0.5270 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8320    0.0876    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6228    0.0887    0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8106    0.0660    0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4880    0.8679    1.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8581    0.8773    1.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6250    0.0788    0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9683   -0.7299   -0.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5909   -0.7364   -0.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0901   -1.0752   -1.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4531   -1.2924   -1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8691    1.5010    1.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3092    1.5489    1.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6963    0.1209    0.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5273   -1.3729   -1.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0680   -1.3704   -1.3530 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  3  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  1 13  1  0
  1 14  1  0
  8 15  1  0
  9 16  1  0
 10 17  1  0
 11 18  1  0
 12 19  1  0
M  END
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3D SDF for HMDB0256545 (2-Phenylethynesulfonamide)

  Mrv1652309112119032D          

 12 12  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  3  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256545

> <DATABASE_NAME>
hmdb

> <SMILES>
NS(=O)(=O)C#CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H7NO2S/c9-12(10,11)7-6-8-4-2-1-3-5-8/h1-5H,(H2,9,10,11)

> <INCHI_KEY>
ZZUZYEMRHCMVTB-UHFFFAOYSA-N

> <FORMULA>
C8H7NO2S

> <MOLECULAR_WEIGHT>
181.21

> <EXACT_MASS>
181.019749643

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
17.797377480197444

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
phenylethynesulfonamide

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
1.0943999999999998

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.702302690832768

> <JCHEM_POLAR_SURFACE_AREA>
60.16

> <JCHEM_REFRACTIVITY>
42.188900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.68e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenylethynesulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0256545 (2-Phenylethynesulfonamide)

HMDB0256545
     RDKit          3D
2-Phenylethynesulfonamide
 19 19  0  0  0  0  0  0  0  0999 V2000
    4.1099   -1.1897   -1.0087 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5597    0.0706    0.0472 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.0499   -0.1359    1.4337 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0934    1.3671   -0.5270 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8320    0.0876    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6228    0.0887    0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8106    0.0660    0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4880    0.8679    1.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8581    0.8773    1.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6250    0.0788    0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9683   -0.7299   -0.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5909   -0.7364   -0.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0901   -1.0752   -1.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4531   -1.2924   -1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8691    1.5010    1.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3092    1.5489    1.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6963    0.1209    0.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5273   -1.3729   -1.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0680   -1.3704   -1.3530 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  3  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  1 13  1  0
  1 14  1  0
  8 15  1  0
  9 16  1  0
 10 17  1  0
 11 18  1  0
 12 19  1  0
M  END
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PDB for HMDB0256545 (2-Phenylethynesulfonamide)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0       1.334   6.930   0.000  0.00  0.00           S+0
HETATM   10  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       2.874   6.930   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      -0.206   6.930   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0256545 (2-Phenylethynesulfonamide)

COMPND    HMDB0256545
HETATM    1  N1  UNL     1       4.110  -1.190  -1.009  1.00  0.00           N  
HETATM    2  S1  UNL     1       3.560   0.071   0.047  1.00  0.00           S  
HETATM    3  O1  UNL     1       4.050  -0.136   1.434  1.00  0.00           O  
HETATM    4  O2  UNL     1       4.093   1.367  -0.527  1.00  0.00           O  
HETATM    5  C1  UNL     1       1.832   0.088   0.093  1.00  0.00           C  
HETATM    6  C2  UNL     1       0.623   0.089   0.127  1.00  0.00           C  
HETATM    7  C3  UNL     1      -0.811   0.066   0.173  1.00  0.00           C  
HETATM    8  C4  UNL     1      -1.488   0.868   1.066  1.00  0.00           C  
HETATM    9  C5  UNL     1      -2.858   0.877   1.144  1.00  0.00           C  
HETATM   10  C6  UNL     1      -3.625   0.079   0.326  1.00  0.00           C  
HETATM   11  C7  UNL     1      -2.968  -0.730  -0.573  1.00  0.00           C  
HETATM   12  C8  UNL     1      -1.591  -0.736  -0.648  1.00  0.00           C  
HETATM   13  H1  UNL     1       5.090  -1.075  -1.280  1.00  0.00           H  
HETATM   14  H2  UNL     1       3.453  -1.292  -1.812  1.00  0.00           H  
HETATM   15  H3  UNL     1      -0.869   1.501   1.714  1.00  0.00           H  
HETATM   16  H4  UNL     1      -3.309   1.549   1.886  1.00  0.00           H  
HETATM   17  H5  UNL     1      -4.696   0.121   0.425  1.00  0.00           H  
HETATM   18  H6  UNL     1      -3.527  -1.373  -1.234  1.00  0.00           H  
HETATM   19  H7  UNL     1      -1.068  -1.370  -1.353  1.00  0.00           H  
CONECT    1    2   13   14
CONECT    2    3    3    4    4
CONECT    2    5
CONECT    5    6    6    6
CONECT    6    7
CONECT    7    8    8   12
CONECT    8    9   15
CONECT    9   10   10   16
CONECT   10   11   17
CONECT   11   12   12   18
CONECT   12   19
END
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SMILES for HMDB0256545 (2-Phenylethynesulfonamide)

NS(=O)(=O)C#CC1=CC=CC=C1
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INCHI for HMDB0256545 (2-Phenylethynesulfonamide)

InChI=1S/C8H7NO2S/c9-12(10,11)7-6-8-4-2-1-3-5-8/h1-5H,(H2,9,10,11)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-PhenylethynesulphonamideGenerator
PhenylethynesulphonamideHMDB
PES derivative pesaMeSH
PFT-MuMeSH
PFTmuMeSH
Pifithrin muMeSH
2-PhenylacetylenesulfonamideMeSH
Chemical FormulaC8H7NO2S
Average Molecular Weight181.21
Monoisotopic Molecular Weight181.019749643
IUPAC Namephenylethynesulfonamide
Traditional Namephenylethynesulfonamide
CAS Registry NumberNot Available
SMILES
NS(=O)(=O)C#CC1=CC=CC=C1
InChI Identifier
InChI=1S/C8H7NO2S/c9-12(10,11)7-6-8-4-2-1-3-5-8/h1-5H,(H2,9,10,11)
InChI KeyZZUZYEMRHCMVTB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Organosulfonic acid amide
  • Organic sulfonic acid amide
  • Monocyclic benzene moiety
  • 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 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
Predicted Chromatographic Properties
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Phenylethynesulfonamide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-1900000000-4d0f13f56303e16286db2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Phenylethynesulfonamide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart 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 ID290186
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound327653
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 ]