ContaminantDB: Quinethazone

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

Record Information

Version

1.0

Creation Date

2016-05-22 03:45:43 UTC

Update Date

2016-11-09 01:15:29 UTC

Accession Number

CHEM016858

Identification

Common Name

Quinethazone

Class

Small Molecule

Description

Quinethazone, marketed as Hydromox, is a thiazide diuretic indicated for hypertension. Patients may experience adverse reactions such as dizziness, dry mouth, nausea, and hypokalemia.

Contaminant Sources

HMDB Contaminants - Urine
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
7-Chloro-2-ethyl-1,2,3,4-tetrahydro-4-oxo-6-quinazolinesulfonamide	ChEBI
Hydromox	Kegg
7-Chloro-2-ethyl-1,2,3,4-tetrahydro-4-oxo-6-quinazolinesulphonamide	Generator
Chinetazone	HMDB
Chinethazonum	HMDB
Quinethazon	HMDB
Quinethazone, (-)-isomer	HMDB
Quinethazone, (+)-isomer	HMDB
Quinethazone, (+-)-isomer	HMDB

Chemical Formula

C₁₀H₁₂ClN₃O₃S

Average Molecular Mass

289.739 g/mol

Monoisotopic Mass

289.029 g/mol

CAS Registry Number

73-49-4

IUPAC Name

7-chloro-2-ethyl-4-oxo-1,2,3,4-tetrahydroquinazoline-6-sulfonamide

Traditional Name

quinethazone

SMILES

CCC1NC(=O)C2=CC(=C(Cl)C=C2N1)S(N)(=O)=O

InChI Identifier

InChI=1S/C10H12ClN3O3S/c1-2-9-13-7-4-6(11)8(18(12,16)17)3-5(7)10(15)14-9/h3-4,9,13H,2H2,1H3,(H,14,15)(H2,12,16,17)

InChI Key

AGMMTXLNIQSRCG-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as quinazolines. Quinazolines are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Benzodiazines

Direct Parent

Quinazolines

Alternative Parents

Substituents

Quinazoline
Secondary aliphatic/aromatic amine
Aryl chloride
Aryl halide
Benzenoid
Organosulfonic acid amide
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Vinylogous amide
Aminosulfonyl compound
Sulfonyl
Amino acid or derivatives
Carboxamide group
Lactam
Secondary carboxylic acid amide
Carboxylic acid derivative
Secondary amine
Azacycle
Organic oxide
Organopnictogen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Amine
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

quinazolines (CHEBI:8717 )

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	2.51 g/L	ALOGPS
logP	1.6	ALOGPS
logP	1.19	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	9.56	ChemAxon
pKa (Strongest Basic)	-0.97	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	101.29 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	69.34 m³·mol⁻¹	ChemAxon
Polarizability	27.3 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	splash10-0a4i-2390000000-828ade4d50b30315d546	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	splash10-01ox-1920000000-83ac1cb82abae8f21317	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-01ox-1920000000-83ac1cb82abae8f21317	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0090000000-819817f5299ed4a5a5a4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0190000000-9138a4434d98f1a3deac	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0kbf-2930000000-51b4c473f0cc943f8e17	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0090000000-cf5cacd5585af23c7d98	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002o-9030000000-f28a258ec9dcb0de88ae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-2a66bcada53964eb7a81	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0090000000-17e11cf047e40868380e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0090000000-ed1a8b3aadacabbbf440	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-0790000000-9af5ce63b502272e04bc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0090000000-e0705486245b4c3a1765	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-2090000000-bef3e96ae135368141a6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0059-9300000000-5d3c830489a4dffde745	Spectrum