ContaminantDB: 4'-Sulfamylacetanilide

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-22 04:34:12 UTC

Update Date

2016-11-09 01:15:39 UTC

Accession Number

CHEM017715

Identification

Common Name

4'-Sulfamylacetanilide

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Acetamidobenzenesulphonamide	Generator
Coliriocilina sulfacetam	HMDB
Acetylsulfanilamide	HMDB
Acetopt	HMDB
Sulf-10	HMDB
Colircusi sulfacetamida	HMDB
AK-sulf	HMDB
Sulfacetamide, monosodium salt, anhydrous	HMDB
Isopto cetamide	HMDB
Belph-10	HMDB
Sulfacetam, coliriocilina	HMDB
Antébor	HMDB
Sodium sulamyd	HMDB
Sulfair	HMDB
Sulfacetamide sodium	HMDB
Sulfacetamida, colircusi	HMDB
Sulfacetamide	HMDB
Belph 10	HMDB
Sulf 10	HMDB
AK sulf	HMDB
Albucid	HMDB
Ceta sulfa	HMDB
Sulfacetamide monosodium salt	HMDB
Sulfacil	HMDB
Cetamide	HMDB
Sulfacyl	HMDB
Bleph	HMDB
Sulphacetamide	HMDB
Sulamyd, sodium	HMDB
N4-Acetyl metabolite	HMDB
N-(4-Sulphamoylphenyl)acetamide	HMDB
Monosodium salt, sulfacetamide	HMDB
Sodium, sulfacetamide	HMDB

Chemical Formula

C₈H₁₀N₂O₃S

Average Molecular Mass

214.240 g/mol

Monoisotopic Mass

214.041 g/mol

CAS Registry Number

121-61-9

IUPAC Name

N-(4-sulfamoylphenyl)ethanimidic acid

Traditional Name

N-(4-sulfamoylphenyl)ethanimidic acid

SMILES

CC(O)=NC1=CC=C(C=C1)S(N)(=O)=O

InChI Identifier

InChI=1S/C8H10N2O3S/c1-6(11)10-7-2-4-8(5-3-7)14(9,12)13/h2-5H,1H3,(H,10,11)(H2,9,12,13)

InChI Key

PKOFBDHYTMYVGJ-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

Acetanilide
Benzenesulfonamide
N-acetylarylamine
Benzenesulfonyl group
Anilide
N-arylamide
Organosulfonic acid amide
Acetamide
Aminosulfonyl compound
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Organic nitrogen compound
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	1.12 g/L	ALOGPS
logP	0.18	ALOGPS
logP	0.54	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	4.84	ChemAxon
pKa (Strongest Basic)	0.58	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	92.75 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	53.83 m³·mol⁻¹	ChemAxon
Polarizability	20.59 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dl-4900000000-d97239b87bd65669eda5	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Negative	splash10-01u0-6920000000-29a10a3e4a2467f50c1b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Negative	splash10-004l-9500000000-7784dc38695cd0ae455d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Negative	splash10-002f-9100000000-0313e8ee35cd2f25ff94	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-03di-2490000000-75366e1eb50fcb14e56f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Negative	splash10-03di-0190000000-baa3a64a667ede517048	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-002f-9200000000-d40abf9e468f4a2e14b9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0006-9000000000-a579b3e6c8080c45b781	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0006-9000000000-04d15fd048545cb6bb11	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-000b-1900000000-ce2110c8b9283cda7d9c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-00kb-0930000000-26ba340335cd277a6ef7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0006-9800000000-37cbf7f2133e87b25c9f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0006-9100000000-b969c03f11d11e01ab60	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0390000000-cdc15695bbf37f0cb475	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01b9-0950000000-13a4f6f7d0fdaa73333c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01b9-2900000000-530b710e8e2c5c876d3a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0390000000-3c3e45c7268c3eaedddd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0229-0930000000-7cf71d9e4555e427f55c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-7900000000-d28bbc4c17f3bf48a70c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0090000000-c1adb7e216c72f6928ad	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0590000000-7b17d5c5fd4516e49c3e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0j6r-9200000000-c9c065058c36d0f10c11	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0190000000-2cc974fa2c8b06051dc1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0910000000-ab4e47e88ec52095d8aa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00or-9700000000-32faef85e4f0249d2192	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0246327

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

8169

ChEBI ID

Not Available

PubChem Compound ID

8482

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

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.

4'-Sulfamylacetanilide (CHEM017715)

Structure for CHEM017715: 4'-Sulfamylacetanilide