ContaminantDB: Meticrane

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:06:11 UTC

Update Date

2026-05-14 19:31:45 UTC

Accession Number

CHEM018258

Identification

Common Name

Meticrane

Class

Small Molecule

Description

Meticrane is a diuretic medication. It has been marketed in Japan under the trade name Meticrane and is used to lower blood pressure .

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Arresten	Kegg
6-Methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-sulphonamide	Generator
6-Methyl-1,1-dioxo-3,4-dihydro-2H-1λ⁶-benzothiopyran-7-sulphonamide	Generator

Chemical Formula

C₁₀H₁₃NO₄S₂

Average Molecular Mass

275.340 g/mol

Monoisotopic Mass

275.029 g/mol

CAS Registry Number

1084-65-7

IUPAC Name

6-methyl-1,1-dioxo-3,4-dihydro-2H-1λ⁶-benzothiopyran-7-sulfonamide

Traditional Name

arresten

SMILES

CC1=CC2=C(C=C1S(N)(=O)=O)S(=O)(=O)CCC2

InChI Identifier

InChI=1S/C10H13NO4S2/c1-7-5-8-3-2-4-16(12,13)10(8)6-9(7)17(11,14)15/h5-6H,2-4H2,1H3,(H2,11,14,15)

InChI Key

FNQQBFNIYODEMB-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as thiochromanes. These are organic heterocyclic compounds containing a thiochromane moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Thiochromanes

Sub Class

Not Available

Direct Parent

Thiochromanes

Alternative Parents

Substituents

Thiochromane
Benzothiopyran
1-benzothiopyran
Organosulfonic acid amide
Thiopyran
Benzenoid
Sulfone
Aminosulfonyl compound
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Organosulfur compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.68 g/L	ALOGPS
logP	0.2	ALOGPS
logP	0.57	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	9.96	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	94.3 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	65.09 m³·mol⁻¹	ChemAxon
Polarizability	26.34 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	splash10-00o1-0930000000-c0f0213dba72a073174e	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0090000000-9834197957f69fc50e1e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-1900000000-015b98fe49bc4c6433af	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-003r-6910000000-bc0c1234a7b0529e6a83	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0190000000-f9cd58c1775a4b946488	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00fr-4980000000-91dd24fae0e4c860fbda	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9100000000-6b21b72b32a716247471	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0090000000-9787b5e05b1f1153c0de	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0190000000-b64fae07c37f65752562	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-1900000000-7aa79366c835a7e61291	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0090000000-cdf04717caf34f65e546	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0090000000-a7086818c941ddb7bcb0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-057l-5940000000-0ab446dcdcf9f8069fad	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

DB13284

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

Meticrane

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

4165

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

Meticrane (CHEM018258)

Structure for CHEM018258: Meticrane