ContaminantDB: acetylsulfamethoxypyridazine

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

Record Information

Version

1.0

Creation Date

2016-06-03 11:11:03 UTC

Update Date

2016-11-09 01:22:58 UTC

Accession Number

CHEM043704

Identification

Common Name

acetylsulfamethoxypyridazine

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
Sulphamethoxypyridazine acetyl	Generator

Chemical Formula

C₁₃H₁₄N₄O₄S

Average Molecular Mass

322.340 g/mol

Monoisotopic Mass

322.074 g/mol

CAS Registry Number

3568-43-2

IUPAC Name

N-(4-aminobenzenesulfonyl)-N-(6-methoxypyridazin-3-yl)acetamide

Traditional Name

N-(4-aminobenzenesulfonyl)-N-(6-methoxypyridazin-3-yl)acetamide

SMILES

COC1=NN=C(C=C1)N(C(C)=O)S(=O)(=O)C1=CC=C(N)C=C1

InChI Identifier

InChI=1S/C13H14N4O4S/c1-9(18)17(12-7-8-13(21-2)16-15-12)22(19,20)11-5-3-10(14)4-6-11/h3-8H,14H2,1-2H3

InChI Key

PRQPWOFXPDTCSM-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
Imidolactam
Organic sulfonic acid or derivatives
Heteroaromatic compound
Organosulfonic acid or derivatives
Acetamide
Sulfonyl
Aminosulfonyl compound
Amino acid or derivatives
Carboxylic acid derivative
Ether
Azacycle
Organoheterocyclic compound
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Amine
Organic nitrogen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

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	0.4 g/L	ALOGPS
logP	0.58	ALOGPS
logP	0.45	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	19.71	ChemAxon
pKa (Strongest Basic)	1.89	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	115.48 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	81.95 m³·mol⁻¹	ChemAxon
Polarizability	30.58 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05ai-1396000000-7a8d23151bdf676bcefc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ac0-1970000000-8f8667eba6deb60f95f0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00e9-7900000000-345fc3acce54e686d90a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0049000000-0006b75484d1b2cdd52d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-116v-1090000000-4810cfc31a42b6d3c28c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000l-3900000000-66ef777c7f79e39a33ac	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

19122

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

acetylsulfamethoxypyridazine (CHEM043704)

Structure for CHEM043704: acetylsulfamethoxypyridazine