ContaminantDB: Sulfachloropyridazine

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:04:34 UTC

Update Date

2016-11-09 01:15:45 UTC

Accession Number

CHEM018224

Identification

Common Name

Sulfachloropyridazine

Class

Small Molecule

Description

A sulfonamide antimicrobial used for urinary tract infections and in veterinary medicine.

Contaminant Sources

STOFF IDENT Compounds
Suspected Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Amino-N-(6-chloro-3-pyridazinyl)benzenesulfonamide	ChEBI
4-Amino-N-(6-chloropyridazin-3-yl)benzenesulfonamide	ChEBI
N1-(6-Chloro-3-pyridazinyl)sulfanilamide	ChEBI
SCP	ChEBI
Sulfachlorpyridazinum	ChEBI
Sulfacloropiridazina	ChEBI
Sulphachlorpyridazine	ChEBI
Nefrosul	Kegg
4-Amino-N-(6-chloro-3-pyridazinyl)benzenesulphonamide	Generator
4-Amino-N-(6-chloropyridazin-3-yl)benzenesulphonamide	Generator
N1-(6-Chloro-3-pyridazinyl)sulphanilamide	Generator
Sulphachlorpyridazinum	Generator
Sulphacloropiridazina	Generator
Sulfachlorpyridazine	ChEBI
Sulphachloropyridazine	Generator
Monosodium salt sulfachlorpyridazine	MeSH
Sulfachlorpyridazine, monosodium salt	MeSH

Chemical Formula

C₁₀H₉ClN₄O₂S

Average Molecular Mass

284.720 g/mol

Monoisotopic Mass

284.013 g/mol

CAS Registry Number

80-32-0

IUPAC Name

4-amino-N-(6-chloropyridazin-3-yl)benzene-1-sulfonamide

Traditional Name

sulfachloropyridazine

SMILES

NC1=CC=C(C=C1)S(=O)(=O)NC1=NN=C(Cl)C=C1

InChI Identifier

InChI=1S/C10H9ClN4O2S/c11-9-5-6-10(14-13-9)15-18(16,17)8-3-1-7(12)2-4-8/h1-6H,12H2,(H,14,15)

InChI Key

XOXHILFPRYWFOD-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
Aryl chloride
Aryl halide
Pyridazine
Organosulfonic acid amide
Imidolactam
Organic sulfonic acid or derivatives
Heteroaromatic compound
Organosulfonic acid or derivatives
Aminosulfonyl compound
Sulfonyl
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Primary amine
Organosulfur compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organopnictogen compound
Organic oxygen compound
Amine
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

sulfonamide (CHEBI:59057 )
organochlorine compound (CHEBI:59057 )
pyridazines (CHEBI:59057 )

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	0.13 g/L	ALOGPS
logP	0.97	ALOGPS
logP	0.85	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	6.6	ChemAxon
pKa (Strongest Basic)	2.02	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	97.97 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	71.48 m³·mol⁻¹	ChemAxon
Polarizability	25.94 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	splash10-0a7l-9530000000-2e028c198faa7e31bd96	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-1900000000-d2bc1c887f6f99ed0f74	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - -1V, Positive	splash10-0a4i-1900000000-7e06e82630b18b9f346a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0390000000-c8c99496cea5c83c1f0c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0920000000-4be4169d4251aa5f1a4f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00o9-9400000000-b50f825fd23371d2eace	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0090000000-edf87b11590d410c35a9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-1490000000-aeb37a69a3d8e826e570	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0007-9610000000-3465b893bdde4e1cb8c6	Spectrum