ContaminantDB: Sulfafurazole (Sulfisoxazole)

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

Record Information

Version

1.0

Creation Date

2016-05-20 16:11:54 UTC

Update Date

2016-11-09 01:15:19 UTC

Accession Number

CHEM016032

Identification

Common Name

Sulfafurazole (Sulfisoxazole)

Class

Small Molecule

Description

A short-acting sulfonamide antibacterial with activity against a wide range of gram- negative and gram-positive organisms.

Contaminant Sources

HMDB Contaminants - Urine
IARC Carcinogens Group 3
STOFF IDENT Compounds
Suspected Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
3,4-Dimethyl-5-sulfanilamidoisoxazole	ChEBI
3,4-Dimethyl-5-sulfonamidoisoxazole	ChEBI
3,4-Dimethyl-5-sulphanilamidoisoxazole	ChEBI
3,4-Dimethyl-5-sulphonamidoisoxazole	ChEBI
3,4-Dimethylisoxazole-5-sulfanilamide	ChEBI
3,4-Dimethylisoxazole-5-sulphanilamide	ChEBI
4-Amino-N-(3,4-dimethyl-5-isoxazolyl)benzenesulfonamide	ChEBI
4-Amino-N-(3,4-dimethyl-5-isoxazolyl)benzenesulphonamide	ChEBI
5-(4-Aminophenylsulfonamido)-3,4-dimethylisoxazole	ChEBI
5-(p-Aminobenzenesulfonamido)-3,4-dimethylisoxazole	ChEBI
5-(p-Aminobenzenesulphonamido)-3,4-dimethylisoxazole	ChEBI
5-Sulfanilamido-3,4-dimethylisoxazole	ChEBI
5-Sulphanilamido-3,4-dimethyl-isoxazole	ChEBI
N'-(3,4)dimethylisoxazol-5-yl-sulphanilamide	ChEBI
N(1)-(3,4-Dimethyl-5-isoxazolyl)sulfanilamide	ChEBI
N(1)-(3,4-Dimethyl-5-isoxazolyl)sulphanilamide	ChEBI
Sulfadimethylisoxazole	ChEBI
Sulfafurazol	ChEBI
Sulfafurazole	ChEBI
Sulfafurazolum	ChEBI
Sulfaisoxazole	ChEBI
Sulfasoxazole	ChEBI
Sulfisonazole	ChEBI
Sulfisoxasole	ChEBI
Sulfisoxazol	ChEBI
Sulfofurazole	ChEBI
Sulphadimethylisoxazole	ChEBI
Sulphafurazol	ChEBI
Sulphafurazole	ChEBI
Sulphaisoxazole	ChEBI
Sulphisoxazol	ChEBI
Sulphofurazole	ChEBI
Gantrisin	Kegg
5-(4-Aminophenylsulphonamido)-3,4-dimethylisoxazole	Generator
5-Sulphanilamido-3,4-dimethylisoxazole	Generator
5-Sulfanilamido-3,4-dimethyl-isoxazole	Generator
N'-(3,4)dimethylisoxazol-5-yl-sulfanilamide	Generator
Sulphafurazolum	Generator
Sulphasoxazole	Generator
Sulphisonazole	Generator
Sulphisoxasole	Generator
Sulphisoxazole	Generator
Sulfisoxazole dialamine	HMDB
Sulfisoxazole diolamine	HMDB
Ammonium salt sulfisoxazole	HMDB
Diolamine, sulfisoxazole	HMDB
Roche brand OF sulfisoxazole	HMDB
Sulfasoxizole	HMDB
Sulfisoxazole roche brand	HMDB
Sulfisoxazole, monosodium salt	HMDB
TL-Azole	HMDB
V-Sul	HMDB
Pediatric, gantrisin	HMDB
Sulfisoxazole, ammonium salt	HMDB
Sulfisoxazole, monolithium salt	HMDB
TL Azole	HMDB
V Sul	HMDB
Gantrisin pediatric	HMDB
Monolithium salt sulfisoxazole	HMDB
Sulfisoxazole, monosodium, monomesylate salt	HMDB
Vangard brand OF sulfisoxazole	HMDB
FNA brand OF sulfisoxazole	HMDB
Monosodium salt sulfisoxazole	HMDB
Neoxazoi	HMDB
Roche brand OF sulfisoxazole acetate	HMDB
Roche brand OF sulfisoxazole diolamine	HMDB
Sulfadimethyloxazole	HMDB
Sulfafurazol fna	HMDB
Sulfisoxazole, triammonium salt	HMDB
Triammonium salt sulfisoxazole	HMDB
Zenith brand OF sulfisoxazole	HMDB

Chemical Formula

C₁₁H₁₃N₃O₃S

Average Molecular Mass

267.304 g/mol

Monoisotopic Mass

267.068 g/mol

CAS Registry Number

127-69-5

IUPAC Name

4-amino-N-(dimethyl-1,2-oxazol-5-yl)benzene-1-sulfonamide

Traditional Name

ganda

SMILES

CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C

InChI Identifier

InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3

InChI Key

NHUHCSRWZMLRLA-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
Organosulfonic acid amide
Azole
Isoxazole
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Aminosulfonyl compound
Heteroaromatic compound
Organoheterocyclic compound
Azacycle
Oxacycle
Organonitrogen compound
Organic nitrogen compound
Organic oxygen compound
Amine
Primary amine
Organosulfur compound
Organopnictogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

sulfonamide (CHEBI:102484 )
isoxazoles (CHEBI:102484 )
sulfonamide antibiotic (CHEBI:102484 )

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	0.31 g/L	ALOGPS
logP	1.14	ALOGPS
logP	0.73	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	5.8	ChemAxon
pKa (Strongest Basic)	2.17	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	98.22 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	67.92 m³·mol⁻¹	ChemAxon
Polarizability	26.93 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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0900-9730000000-37990b4248c5baa9e04d	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-0a4i-5911100000-18e92b64e6fb25ed4e6d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0a4i-3900000000-23eed4bc89bcf24079bd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0aor-1930000000-47a2d9042541d8f86f85	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0a4i-2930000000-9fc0d3e8e143637637e8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0a4i-5911100000-18e92b64e6fb25ed4e6d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-00dr-0950000000-f72ff7fcf12328285baa	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Negative	splash10-03fr-9100000000-f9b4074ff0dbce87a4f1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-08i0-9400000000-2ee13954a7c301283cde	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Negative	splash10-00di-1920000000-5c4914f2b37d11a0b20d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-03fr-9100000000-1fbacdbcfcd2419945ab	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-05fr-5900000000-1f2cdce7f1727b5849cb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Negative	splash10-05fr-5900000000-8f3543901af074ef0b8c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-00di-1920000000-1c6ddf7859a7d4c57dc7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-00dr-0950000000-e80c5daa56061b891587	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Negative	splash10-014i-0390000000-7a0e174c86b909bba0c7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0aou-9700000000-fe3300abd7bed628067c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-066r-9400000000-92ddd6dff24e64160967	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0a4i-0900000000-9cea617b589f13ee970f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-0a4i-0920000000-e05fbd5cf080af27accf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0gb9-0190000000-67fdd03c85b2a068b40a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0uxr-2390000000-541f0c03f60a901170c5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uyi-9010000000-ed61e7aa315127ee534d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-3fea2cb8533f6dac809a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-9360000000-9a2a000e0d0fc02729a6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9800000000-4c399debcac1dfd41d87	Spectrum