Sulfachloropyridazine (CED0010661)

Record Information
Version1.0
Creation Date2016-05-22 05:04:34 UTC
Update Date2026-08-18 06:20:21 UTC
Accession NumberCHEM018224
Identification
Common NameSulfachloropyridazine
ClassSmall Molecule
Description
Sulfachloropyridazine is an organic compound with the formula C10H9ClN4O2S and an average molecular weight of 284.72 g/mol. Sulfachloropyridazine belongs to the benzenesulfonamides, a subclass of benzene and substituted derivatives within the organic compounds. This compound is identified in five recorded sources, including healthcare, pharmaceuticals, and veterinary products where it is used as an antibiotic, as well as in food, food processing, and cookware for food preservation. Additionally, it is found in electrical and electronic equipment, specifically in radio transmission systems, hybrid capacitors, and electrodes. Recorded exposure routes for the substance include oral and inhalation.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
4-Amino-N-(6-chloro-3-pyridazinyl)benzenesulfonamideChEBI
4-Amino-N-(6-chloropyridazin-3-yl)benzenesulfonamideChEBI
N1-(6-Chloro-3-pyridazinyl)sulfanilamideChEBI
SCPChEBI
SulfachlorpyridazinumChEBI
SulfacloropiridazinaChEBI
SulphachlorpyridazineChEBI
NefrosulKegg
4-Amino-N-(6-chloro-3-pyridazinyl)benzenesulphonamideGenerator
4-Amino-N-(6-chloropyridazin-3-yl)benzenesulphonamideGenerator
N1-(6-Chloro-3-pyridazinyl)sulphanilamideGenerator
SulphachlorpyridazinumGenerator
SulphacloropiridazinaGenerator
SulfachlorpyridazineChEBI
SulphachloropyridazineGenerator
Monosodium salt sulfachlorpyridazineMeSH
Sulfachlorpyridazine, monosodium saltMeSH
Chemical FormulaC10H9ClN4O2S
Average Molecular Mass284.720 g/mol
Monoisotopic Mass284.013 g/mol
CAS Registry Number80-32-0
IUPAC Name4-amino-N-(6-chloropyridazin-3-yl)benzene-1-sulfonamide
Traditional Namesulfachloropyridazine
SMILESNC1=CC=C(C=C1)S(=O)(=O)NC1=NN=C(Cl)C=C1
InChI IdentifierInChI=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 KeyXOXHILFPRYWFOD-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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzenesulfonamides
Direct ParentAminobenzenesulfonamides
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 FrameworkAromatic heteromonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.13 g/LALOGPS
logP0.97ALOGPS
logP0.85ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)6.6ChemAxon
pKa (Strongest Basic)2.02ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area97.97 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity71.48 m³·mol⁻¹ChemAxon
Polarizability25.94 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-0a7l-9530000000-2e028c198faa7e31bd96Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-1900000000-d2bc1c887f6f99ed0f74Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-1900000000-7e06e82630b18b9f346aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-0390000000-c8c99496cea5c83c1f0cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-0920000000-4be4169d4251aa5f1a4fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00o9-9400000000-b50f825fd23371d2eaceNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-0090000000-edf87b11590d410c35a9Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-1490000000-aeb37a69a3d8e826e570Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0007-9610000000-3465b893bdde4e1cb8c6Not AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
2276.0Log mg/kg[1300:4000]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
306AntibioticsHealthcare, pharmaceuticals & veterinary productsNot Available
519ElectrodesElectrical & Electronic EquipmentNot Available
524Hybrid CapacitorsElectrical & Electronic EquipmentNot Available
530Radio Transmission SystemsElectrical & Electronic EquipmentNot Available
545Food PreservationFood, food processing & cookwareNot Available
603NematocidesAgriculture & land managementNot Available
605Pest RepellantsAgriculture & land managementNot Available
606Plant Growth RegulatorsAgriculture & land managementNot Available
611Anti Perspirants Or Body DeoderantsPersonal care & cosmeticsNot Available
632ApparelTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureCarbonic anhydrase 4Q95323Bos taurusPredicted (SEA)14.7135
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)45.6975
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)58.9319
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)53.6381
Click to view 3D structureAGAP002992-PAQ5TU56Anopheles gambiaePredicted (SEA)2.25763
Click to view 3D structureCarbonic anhydrase 13Q9D6N1Mus musculusPredicted (SEA)7.08428
Carbonic anhydrase 6 structureClick to view 3D structureCarbonic anhydrase 6P23280HumansPredicted (SEA)20.0851
Click to view 3D structureDelta carbonic anhydraseQ5U9J1Conticribra weissflogiiPredicted (SEA)7.78492
Click to view 3D structureCarbonate dehydrataseB2V8E3Sulfurihydrogenibium sp. (strain YO3AOP1)Predicted (SEA)9.49761
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)69.1301
Click to view 3D structureAstrosclerin-3A6YCJ1Astrosclera willeyanaPredicted (SEA)10.1982
Click to view 3D structureCarbonic anhydraseO24855Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)Predicted (SEA)10.7432
Click to view 3D structureCarbonic anhydraseQ6FTL6Candida glabrata CBS 138Predicted (SEA)14.8692
Click to view 3D structureAlpha carbonic anhydraseB5SU02Stylophora pistillataPredicted (SEA)8.79696
Click to view 3D structureCarbonic anhydrase 2Q3I4V7Cryptococcus neoformansPredicted (SEA)10.9767
Click to view 3D structureCarbonic anhydrase, alpha familyQ31FD6Thiomicrospira crunogenaPredicted (SEA)9.49761
Click to view 3D structureCarbonic anhydraseQ5AJ71Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)Predicted (SEA)12.923
Click to view 3D structureCarbonic anhydraseC0IX24Stylophora pistillataPredicted (SEA)8.79696
Click to view 3D structureBeta-carbonic anhydrase 1P9WPJ7Mycobacterium tuberculosisPredicted (SEA)16.1148
Click to view 3D structureCarbonic anhydrase 5B, mitochondrialQ9Y2D0HumansPredicted (SEA)29.8941
Carbonic anhydrase 14 structureClick to view 3D structureCarbonic anhydrase 14Q9ULX7HumansPredicted (SEA)39.0803
Click to view 3D structureCarbonic anhydraseP53615Saccharomyces cerevisiae S288cPredicted (SEA)9.6533
Click to view 3D structureCarbonic anhydrase 2P9WPJ9Mycobacterium tuberculosisPredicted (SEA)2.95827
Click to view 3D structureCarbonic anhydrase 5A, mitochondrialP35218HumansPredicted (SEA)40.5594
Click to view 3D structureCarbonic anhydrase 15Q99N23Mus musculusPredicted (SEA)24.2111
Concentrations
Not Available
External Links
DrugBank IDDB11461
HMDB IDHMDB0258572
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkSulfachlorpyridazine
Chemspider ID6382
ChEBI ID59057
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=18969712
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=24234758
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=24806993
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=26291757
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=3237218
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=7486915