ContaminantDB: Sulfamethoxypyridazine

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

Record Information

Version

1.0

Creation Date

2016-05-22 03:46:23 UTC

Update Date

2016-11-09 01:15:29 UTC

Accession Number

CHEM016884

Identification

Common Name

Sulfamethoxypyridazine

Class

Small Molecule

Description

A sulfonamide consisting of pyridazine having a methoxy substituent at the 6-position and a 4-aminobenzenesulfonamido group at the 3-position.

Contaminant Sources

STOFF IDENT Compounds
Suspected Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(4-Aminobenzenesulfonamido)-6-methoxypyridazine	ChEBI
3-(p-Aminobenzenesulfamido)-6-methoxypyridazine	ChEBI
3-Methoxy-6-sulfanylamidopyridazine	ChEBI
3-p-Aminobenzenesulphonamido-6-methoxypyridazine	ChEBI
3-Sulfa-6-methoxypyridazine	ChEBI
3-Sulfanilamide-6-methoxypyridazine	ChEBI
3-Sulfanilamido-6-methoxypyridazine	ChEBI
4-Amino-N-(6-methoxy-3-pyridazinyl)-benzenesulfonamide	ChEBI
6-Methoxy-3-pyridazinylsulfanilamide	ChEBI
6-Methoxy-3-sulfanilamidopyridazine	ChEBI
6-Sulfanilamido-3-methoxypyridazine	ChEBI
N(1)-(6-Methoxy-3-pyridazinyl)sulfanilamide	ChEBI
Solfametossipiridazina	ChEBI
Sulfamethoxipyridazine	ChEBI
Sulfamethoxypyridazinum	ChEBI
Sulfametoxipiridazina	ChEBI
Sulfametoxipiridazine	ChEBI
Sulphamethoxypyridazine	ChEBI
Lederkyn	Kegg
3-(4-Aminobenzenesulphonamido)-6-methoxypyridazine	Generator
3-(p-Aminobenzenesulphamido)-6-methoxypyridazine	Generator
3-Methoxy-6-sulphanylamidopyridazine	Generator
3-p-Aminobenzenesulfonamido-6-methoxypyridazine	Generator
3-Sulpha-6-methoxypyridazine	Generator
3-Sulphanilamide-6-methoxypyridazine	Generator
3-Sulphanilamido-6-methoxypyridazine	Generator
4-Amino-N-(6-methoxy-3-pyridazinyl)-benzenesulphonamide	Generator
6-Methoxy-3-pyridazinylsulphanilamide	Generator
6-Methoxy-3-sulphanilamidopyridazine	Generator
6-Sulphanilamido-3-methoxypyridazine	Generator
N(1)-(6-Methoxy-3-pyridazinyl)sulphanilamide	Generator
Sulphamethoxipyridazine	Generator
Sulphamethoxypyridazinum	Generator
Sulphametoxipiridazina	Generator
Sulphametoxipiridazine	Generator
4-amino-N-(6-Methoxypyridazin-3-yl)benzenesulphonamide	Generator
Sulfamethoxypyridazine	Generator
Sulfapyridazine	MeSH

Chemical Formula

C₁₁H₁₂N₄O₃S

Average Molecular Mass

280.300 g/mol

Monoisotopic Mass

280.063 g/mol

CAS Registry Number

80-35-3

IUPAC Name

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

Traditional Name

longin

SMILES

COC1=NN=C(NS(=O)(=O)C2=CC=C(N)C=C2)C=C1

InChI Identifier

InChI=1S/C11H12N4O3S/c1-18-11-7-6-10(13-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,15)

InChI Key

VLYWMPOKSSWJAL-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
Alkyl aryl ether
Pyridazine
Organosulfonic acid amide
Imidolactam
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Aminosulfonyl compound
Heteroaromatic compound
Organoheterocyclic compound
Ether
Azacycle
Organic oxygen compound
Organic oxide
Amine
Organic nitrogen compound
Organopnictogen compound
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

sulfonamide (CHEBI:102516 )
pyridazines (CHEBI:102516 )
sulfonamide antibiotic (CHEBI:102516 )

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	0.32 g/L	ALOGPS
logP	0.51	ALOGPS
logP	0.47	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	6.84	ChemAxon
pKa (Strongest Basic)	2.02	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	107.2 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	72.39 m³·mol⁻¹	ChemAxon
Polarizability	26.19 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	splash10-0aec-6940000000-16d78928677430e7e31b	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	splash10-001i-0090000000-eef21c4c7e87b8d3f6d1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0a4i-0950000000-3e423833b7efb52fb59a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0a6r-0910000000-96aacb4b1d0f1ebb5e4c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-00b9-0900000000-f9f655290669578f70fc	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-00fr-0900000000-244cee97931e8b8bbbe8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-00b9-0900000000-f9f655290669578f70fc	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-00fr-0900000000-244cee97931e8b8bbbe8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0940000000-1704202f6287ce58e8b4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0090000000-f882166267dd2973b4a0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0a6r-0910000000-96aacb4b1d0f1ebb5e4c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-00b9-0900000000-f423fae0495ac37e5fec	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0290000000-f148419f203227d8496b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-1930000000-6557e27c325e12c7a490	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00os-9200000000-481af32883943cc6437e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0090000000-77bf48b4a7d901427e81	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0zfr-2590000000-eca9f59c3d695d1d9156	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9520000000-0fad17b05a59c617ab58	Spectrum