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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:26:56 UTC

Update Date

2021-09-26 22:59:34 UTC

HMDB ID

HMDB0248984

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Benzenesulfonamide

Description

benzenesulfonamide 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. benzenesulfonamide is a very weakly acidic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Benzenesulfonamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Benzenesulfonamide 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Benzenesulphonamide	Generator
Benzenesulfonamide monosodium salt	MeSH

Chemical Formula

C₆H₇NO₂S

Average Molecular Weight

157.19

Monoisotopic Molecular Weight

157.019749163

IUPAC Name

benzenesulfonamide

Traditional Name

benzenesulfonamide

CAS Registry Number

Not Available

SMILES

NS(=O)(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C6H7NO2S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)

InChI Key

KHBQMWCZKVMBLN-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.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonamides

Direct Parent

Benzenesulfonamides

Alternative Parents

Substituents

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 Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.32	ALOGPS
logP	0.58	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	10.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	60.16 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	38.22 m³·mol⁻¹	ChemAxon
Polarizability	14.65 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	126.71	30932474
DeepCCS	[M-H]-	123.574	30932474
DeepCCS	[M-2H]-	160.348	30932474
DeepCCS	[M+Na]+	135.794	30932474
AllCCS	[M+H]+	136.5	32859911
AllCCS	[M+H-H2O]+	132.2	32859911
AllCCS	[M+NH4]+	140.5	32859911
AllCCS	[M+Na]+	141.7	32859911
AllCCS	[M-H]-	126.4	32859911
AllCCS	[M+Na-2H]-	128.3	32859911
AllCCS	[M+HCOO]-	130.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Benzenesulfonamide	NS(=O)(=O)C1=CC=CC=C1	2295.7	Standard polar	33892256
Benzenesulfonamide	NS(=O)(=O)C1=CC=CC=C1	1508.3	Standard non polar	33892256
Benzenesulfonamide	NS(=O)(=O)C1=CC=CC=C1	1559.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Benzenesulfonamide,1TMS,isomer #1	C[Si](C)(C)NS(=O)(=O)C1=CC=CC=C1	1696.1	Semi standard non polar	33892256
Benzenesulfonamide,1TMS,isomer #1	C[Si](C)(C)NS(=O)(=O)C1=CC=CC=C1	1513.7	Standard non polar	33892256
Benzenesulfonamide,1TMS,isomer #1	C[Si](C)(C)NS(=O)(=O)C1=CC=CC=C1	2084.9	Standard polar	33892256
Benzenesulfonamide,2TMS,isomer #1	C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC=CC=C1	1641.3	Semi standard non polar	33892256
Benzenesulfonamide,2TMS,isomer #1	C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC=CC=C1	1770.2	Standard non polar	33892256
Benzenesulfonamide,2TMS,isomer #1	C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC=CC=C1	2130.9	Standard polar	33892256
Benzenesulfonamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC=CC=C1	1903.1	Semi standard non polar	33892256
Benzenesulfonamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC=CC=C1	1776.0	Standard non polar	33892256
Benzenesulfonamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC=CC=C1	2175.7	Standard polar	33892256
Benzenesulfonamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=CC=C1	2124.7	Semi standard non polar	33892256
Benzenesulfonamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=CC=C1	2213.5	Standard non polar	33892256
Benzenesulfonamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=CC=C1	2237.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Benzenesulfonamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-056r-9500000000-3dd15a93db857a1d2d94	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzenesulfonamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Benzenesulfonamide 90V, Positive-QTOF	splash10-054k-9300000000-7f36aa39e6362f56ff31	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Benzenesulfonamide 120V, Positive-QTOF	splash10-0zi1-9100000000-f471940551b5357ce197	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Benzenesulfonamide 180V, Positive-QTOF	splash10-0udi-9000000000-34886a87a32b1e2bee23	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Benzenesulfonamide 150V, Positive-QTOF	splash10-0udi-9000000000-749f0f095c3dbdbd33f7	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Benzenesulfonamide 60V, Positive-QTOF	splash10-052b-9300000000-9856e5934321174f0946	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Benzenesulfonamide 75V, Positive-QTOF	splash10-052b-9300000000-2fa801a9147dc0db9348	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Benzenesulfonamide 45V, Positive-QTOF	splash10-052b-9500000000-ac10c38bd499ed546816	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Benzenesulfonamide 30V, Positive-QTOF	splash10-0007-6900000000-ed4eb7708a85c06f007b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Benzenesulfonamide 90V, Negative-QTOF	splash10-01r6-9000000000-2b53574f62aeb4b7b870	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Benzenesulfonamide 120V, Negative-QTOF	splash10-03di-9000000000-1255091cd621d19e69fd	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Benzenesulfonamide 45V, Negative-QTOF	splash10-0a4l-9800000000-278c3015e0441efdeea1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Benzenesulfonamide 30V, Negative-QTOF	splash10-0a4i-2900000000-219376eb59599463de35	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Benzenesulfonamide 60V, Negative-QTOF	splash10-0006-9100000000-61664b0973e44cd479de	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Benzenesulfonamide 75V, Negative-QTOF	splash10-002f-9000000000-e4d89d72d403bc1ea0ed	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Benzenesulfonamide 150V, Negative-QTOF	splash10-03di-9000000000-8b5eb6e5137a07bc02a2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Benzenesulfonamide 180V, Negative-QTOF	splash10-03di-9000000000-8f4ef9a4414fcdb2d3bd	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzenesulfonamide 10V, Positive-QTOF	splash10-0a4i-0900000000-fce1757162865b7c5690	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzenesulfonamide 20V, Positive-QTOF	splash10-0a4i-2900000000-6dc42b0d42228054d072	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzenesulfonamide 40V, Positive-QTOF	splash10-0fb9-9100000000-eeb8b493302e66701c80	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzenesulfonamide 10V, Negative-QTOF	splash10-0a4i-0900000000-c3b2e45ac889bb914eb7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzenesulfonamide 20V, Negative-QTOF	splash10-0a4i-2900000000-6861989f8ee219a32aa4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzenesulfonamide 40V, Negative-QTOF	splash10-004i-9200000000-e6bd2fb641348fdaf4fe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzenesulfonamide 10V, Positive-QTOF	splash10-0a4i-0900000000-43c9ee4b948b77576ec7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzenesulfonamide 20V, Positive-QTOF	splash10-004l-8900000000-ad83f92a75b72c0474dd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzenesulfonamide 40V, Positive-QTOF	splash10-016r-9000000000-efe005bf4514e1d18290	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7370

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for Benzenesulfonamide (HMDB0248984)

MOL for HMDB0248984 (Benzenesulfonamide)

3D MOL for HMDB0248984 (Benzenesulfonamide)

3D SDF for HMDB0248984 (Benzenesulfonamide)

3D-SDF for HMDB0248984 (Benzenesulfonamide)

PDB for HMDB0248984 (Benzenesulfonamide)

3D PDB for HMDB0248984 (Benzenesulfonamide)

SMILES for HMDB0248984 (Benzenesulfonamide)

INCHI for HMDB0248984 (Benzenesulfonamide)

Structure for HMDB0248984 (Benzenesulfonamide)

3D Structure for HMDB0248984 (Benzenesulfonamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra