ContaminantDB: Sulfacetamide

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

Record Information

Version

1.0

Creation Date

2016-05-22 04:00:11 UTC

Update Date

2016-11-09 01:15:32 UTC

Accession Number

CHEM017192

Identification

Common Name

Sulfacetamide

Class

Small Molecule

Description

A sulfonamide that is sulfanilamide acylated on the sulfonamide nitrogen.

Contaminant Sources

HMDB Contaminants - Urine
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Acetosulfamine	ChEBI
N'-acetylsulfanilamide	ChEBI
N-((p-Aminophenyl)sulfonyl)acetamide	ChEBI
N-(p-Aminobenzenesulfonyl)acetamide	ChEBI
N-[(p-Aminophenyl)sulfonyl]acetamide	ChEBI
N-Acetyl-4-aminobenzenesulfonamide	ChEBI
N-Acetylsulfanilamide	ChEBI
N-Sulfanilylacetamide	ChEBI
N-Sulphanilylacetamide	ChEBI
N(1)-Acetyl-4-aminophenylsulfonamide	ChEBI
N(1)-Acetylsulfanilamide	ChEBI
p-Aminobenzenesulfonacetamide	ChEBI
p-Aminobenzenesulfonoacetamide	ChEBI
Sulfacetamida	ChEBI
Sulfacetamidum	ChEBI
Sulfanilazetamid	ChEBI
Sulphacetamide	ChEBI
Sulphacetamidum	ChEBI
Acetosulphamine	Generator
N'-acetylsulphanilamide	Generator
N-((p-Aminophenyl)sulphonyl)acetamide	Generator
N-(p-Aminobenzenesulphonyl)acetamide	Generator
N-[(p-Aminophenyl)sulphonyl]acetamide	Generator
N-Acetyl-4-aminobenzenesulphonamide	Generator
N-Acetylsulphanilamide	Generator
N(1)-Acetyl-4-aminophenylsulphonamide	Generator
N(1)-Acetylsulphanilamide	Generator
p-Aminobenzenesulphonacetamide	Generator
p-Aminobenzenesulphonoacetamide	Generator
Sulphacetamida	Generator
Sulphanilazetamid	Generator
AK-sulf	HMDB
Ceta sulfa	HMDB
Monosodium salt, sulfacetamide	HMDB
Sodium, sulfacetamide	HMDB
Sulf-10	HMDB
Sulfacetamida, colircusi	HMDB
Sulfacetamide sodium	HMDB
Sulfacetamide, monosodium salt, anhydrous	HMDB
Sulfacyl	HMDB
Sulfair	HMDB
Acetopt	HMDB
Albucid	HMDB
Belph 10	HMDB
Bleph	HMDB
Sodium sulamyd	HMDB
Sulf 10	HMDB
Sulfacetam, coliriocilina	HMDB
Acetylsulfanilamide	HMDB
Antébor	HMDB
Coliriocilina sulfacetam	HMDB
AK sulf	HMDB
Belph-10	HMDB
Cetamide	HMDB
Colircusi sulfacetamida	HMDB
Isopto cetamide	HMDB
Sulamyd, sodium	HMDB
Sulfacetamide monosodium salt	HMDB
Sulfacil	HMDB

Chemical Formula

C₈H₁₀N₂O₃S

Average Molecular Mass

214.242 g/mol

Monoisotopic Mass

214.041 g/mol

CAS Registry Number

144-80-9

IUPAC Name

N-(4-aminobenzenesulfonyl)acetamide

Traditional Name

sulfacetamide

SMILES

CC(=O)NS(=O)(=O)C1=CC=C(N)C=C1

InChI Identifier

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

InChI Key

SKIVFJLNDNKQPD-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as aminobenzenesulfonamides. These are organic compounds containing a benzenesulfonamide moiety with an amine group attached to the benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonamides

Direct Parent

Aminobenzenesulfonamides

Alternative Parents

Substituents

Aminobenzenesulfonamide
Benzenesulfonyl group
Aniline or substituted anilines
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Acetamide
Aminosulfonyl compound
Amino acid or derivatives
Carboxylic acid derivative
Organic oxide
Organopnictogen compound
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Amine
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

substituted aniline (CHEBI:63845 )
sulfonamide (CHEBI:63845 )

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	4.21 g/L	ALOGPS
logP	0.15	ALOGPS
logP	-0.26	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	4.3	ChemAxon
pKa (Strongest Basic)	2.14	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	89.26 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	52.48 m³·mol⁻¹	ChemAxon
Polarizability	20.49 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	splash10-0a4l-9810000000-3ed7ef5d2301b3bc79b4	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Negative	splash10-004i-0900000000-e5b859bd275f0249f49b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Negative	splash10-004i-1900000000-bcd794de99dec3d4cd4c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-004i-1900000000-dc03b60aac28b7eaf711	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-004i-0900000000-bbee625a2449684059ed	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Negative	splash10-004i-0900000000-05ff1f753704f2513572	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Negative	splash10-004i-2900000000-308e3144b1be4d33d976	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-02di-9100000000-4a8ff5ef6ebcc14cd255	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-004i-9200000000-4cc7df804333c91fa3f1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-0a4i-1900000000-b63a6ce5ca1fab8859c4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0a4i-3900000000-99d02203a7ffbd4085c3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-004i-9300000000-2fbaf60f75bc6ea9869d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-056r-9500000000-c80d95695c21e4bb506e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0590000000-b5664e637cd01d75aa3a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05mk-2920000000-7391f4416c0887f99197	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kf-9200000000-bc9a1ce621f8dc3dfb2d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0190000000-35993b29960b01b1cce3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0229-1950000000-6034a93912c159eaa0bb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9200000000-f0d12405f0b5fc85b36c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0900000000-afdb935daec0bfdc7de6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-39a4eab401ea01d03e3b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014l-9000000000-12dd58539d3995bd275c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0290000000-58a06de4ad28117dbf13	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03k9-1890000000-f99a02caa8c0b1c3cd2e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9300000000-e4b5ebbe07e4cdf21bc3	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum