ContaminantDB: Sulfamethoxazole N4-hydroxylamine

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

Record Information

Version

1.0

Creation Date

2016-05-25 18:16:59 UTC

Update Date

2016-11-09 01:17:24 UTC

Accession Number

CHEM021962

Identification

Common Name

Sulfamethoxazole N4-hydroxylamine

Class

Small Molecule

Description

A sulfonamide compound having a 4-hydroxylaminophenyl group attached to the sulfur atom and a 1,2-oxazol-3-yl group attached to the nitrogen atom.

Contaminant Sources

HMDB Contaminants - Urine
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-(Hydroxyamino)-N-(5-methyl-3-isoxazolyl)benzenesulfonamide	ChEBI
SMX-HA	ChEBI
SMX-NHOH	ChEBI
4-(Hydroxyamino)-N-(5-methyl-3-isoxazolyl)benzenesulphonamide	Generator
Sulphamethoxazole N4-hydroxylamine	Generator
Sulphamethoxazole hydroxylamine	HMDB

Chemical Formula

C₁₀H₁₁N₃O₄S

Average Molecular Mass

269.277 g/mol

Monoisotopic Mass

269.047 g/mol

CAS Registry Number

Not Available

IUPAC Name

4-(hydroxyamino)-N-(5-methyl-1,2-oxazol-3-yl)benzene-1-sulfonamide

Traditional Name

sulfamethoxazole hydroxylamine

SMILES

CC1=CC(NS(=O)(=O)C2=CC=C(NO)C=C2)=NO1

InChI Identifier

InChI=1S/C10H11N3O4S/c1-7-6-10(12-17-7)13-18(15,16)9-4-2-8(11-14)3-5-9/h2-6,11,14H,1H3,(H,12,13)

InChI Key

MJAMPGKHIZXVFJ-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
N-phenylhydroxylamine
1-hydroxylamino, 2-unsubstituted benzenoid
Arylhydroxamate
Organosulfonic acid amide
Imidolactam
Azole
Isoxazole
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Heteroaromatic compound
Sulfonyl
Aminosulfonyl compound
Oxacycle
Azacycle
N-organohydroxylamine
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

sulfonamide (CHEBI:53016 )
isoxazoles (CHEBI:53016 )

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	0.68 g/L	ALOGPS
logP	0.99	ALOGPS
logP	1.13	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	6.07	ChemAxon
pKa (Strongest Basic)	3.41	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.46 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	66.78 m³·mol⁻¹	ChemAxon
Polarizability	25.26 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
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-17d6216bbb70ae5eb57d	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9440000000-94f20d3af55fb47fdbe4	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 (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0690000000-7c41d3161282cca77b88	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-4930000000-8a0ffd2a93ab4725171d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-7900000000-ea5f0596ab6b704c7df6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-3444522061f774adac8a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-4390000000-df6cd36c078b59b3a66b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9840000000-d61e3d47f2b95e1a8a13	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-669a7a7aa5a645bd1942	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-2190000000-65ba072d60b700b82b35	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01c1-9530000000-9ae1b06b0de60bf2537d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0290000000-c2985b0b9b8ae7444196	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0930000000-14102d852f23a5b34e16	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0aor-9500000000-d982a37e04f925c2906e	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0006-9000000000-ac6c25bdfcc90fb4d9db	Spectrum