ContaminantDB: Sulfisoxazole acetal

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

Record Information

Version

1.0

Creation Date

2016-05-22 03:46:35 UTC

Update Date

2016-11-09 01:15:29 UTC

Accession Number

CHEM016890

Identification

Common Name

Sulfisoxazole acetal

Class

Small Molecule

Description

Sulfafurazole (INN, also known as sulfisoxazole) is a sulfonamide antibacterial with an dimethyl-isoxazole substituent. It has antibiotic activity against a wide range of Gram-negative and Gram-positive organisms. It is sometimes given in combination with erythromycin (see erythromycin/Sulfafurazole) or phenazopyridine. It is used locally in a 4% solution or ointment.

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
Acetylsulfisoxazole	Kegg
Gantrisin	Kegg
Lipo gantrisin	Kegg
Acetylsulphisoxazole	Generator
Sulphisoxazole acetyl	Generator
Acetyl sulfisoxazole	MeSH
N-(4-Aminobenzenesulphonyl)-N-(3,4-dimethyl-1,2-oxazol-5-yl)acetamide	Generator

Chemical Formula

C₁₃H₁₅N₃O₄S

Average Molecular Mass

309.340 g/mol

Monoisotopic Mass

309.078 g/mol

CAS Registry Number

80-74-0

IUPAC Name

N-(4-aminobenzenesulfonyl)-N-(3,4-dimethyl-1,2-oxazol-5-yl)acetamide

Traditional Name

N-(4-aminobenzenesulfonyl)-N-(3,4-dimethyl-1,2-oxazol-5-yl)acetamide

SMILES

CC(=O)N(C1=C(C)C(C)=NO1)S(=O)(=O)C1=CC=C(N)C=C1

InChI Identifier

InChI=1S/C13H15N3O4S/c1-8-9(2)15-20-13(8)16(10(3)17)21(18,19)12-6-4-11(14)5-7-12/h4-7H,14H2,1-3H3

InChI Key

JFNWFXVFBDDWCX-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
Azole
Isoxazole
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Aminosulfonyl compound
Acetamide
Heteroaromatic compound
Amino acid or derivatives
Organoheterocyclic compound
Oxacycle
Azacycle
Carboxylic acid derivative
Organic oxide
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxygen compound
Amine
Carbonyl group
Hydrocarbon derivative
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	0.14 g/L	ALOGPS
logP	1.02	ALOGPS
logP	0.72	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	19.56	ChemAxon
pKa (Strongest Basic)	1.92	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	106.5 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	77.48 m³·mol⁻¹	ChemAxon
Polarizability	30.13 Å³	ChemAxon
Number of Rings	2	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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0339000000-35dc8503e2e594c89003	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-02tc-2392000000-7336e4485a7e2cf4c8f3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03dl-7900000000-f68e07c41c423b610b7e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0019000000-01cd7e1daddd261ac9df	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-2191000000-a47328415fc716eb45c6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-3910000000-a7f7da355e276e171675	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

DBSALT000856

HMDB ID

Not Available

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

Sulfafurazole

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

6662

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Sulfisoxazole acetal (CHEM016890)

Structure for CHEM016890: Sulfisoxazole acetal