ContaminantDB: Mefruside

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

Record Information

Version

1.0

Creation Date

2016-05-22 06:45:07 UTC

Update Date

2026-03-27 00:18:06 UTC

Accession Number

CHEM020064

Identification

Common Name

Mefruside

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Baycaron	Kegg
4-chloro-1-N-Methyl-1-N-[(2-methyloxolan-2-yl)methyl]benzene-1,3-disulphonamide	Generator
Mefruside	MeSH
4-Chloro-N1-methyl-N1-[(2-methyloxolan-2-yl)methyl]benzene-1,3-disulphonamide	Generator

Chemical Formula

C₁₃H₁₉ClN₂O₅S₂

Average Molecular Mass

382.870 g/mol

Monoisotopic Mass

382.042 g/mol

CAS Registry Number

7195-27-9

IUPAC Name

4-chloro-N1-methyl-N1-[(2-methyloxolan-2-yl)methyl]benzene-1,3-disulfonamide

Traditional Name

mefruside

SMILES

CN(CC1(C)CCCO1)S(=O)(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O

InChI Identifier

InChI=1S/C13H19ClN2O5S2/c1-13(6-3-7-21-13)9-16(2)23(19,20)10-4-5-11(14)12(8-10)22(15,17)18/h4-5,8H,3,6-7,9H2,1-2H3,(H2,15,17,18)

InChI Key

SMNOERSLNYGGOU-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonamides

Direct Parent

Benzenesulfonamides

Alternative Parents

Substituents

Benzenesulfonamide
Benzenesulfonyl group
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Organosulfonic acid amide
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Aminosulfonyl compound
Tetrahydrofuran
Sulfonyl
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Organonitrogen compound
Organochloride
Organohalogen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Organooxygen compound
Organosulfur compound
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	0.22 g/L	ALOGPS
logP	1.32	ALOGPS
logP	0.94	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	8.68	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	106.77 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	87.86 m³·mol⁻¹	ChemAxon
Polarizability	36.06 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	splash10-000f-9230000000-3dae60c90061d10aff2f	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-001i-9130000000-636b02fdf0fc3e275768	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 80V, Positive	splash10-001i-9100000000-9c1945a4bcea33e89926	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-003r-9870000000-eedb3b31f98777e26051	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-001i-3339000000-4276cabce9f9e5a77f6c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-003r-9866000000-4e302ef0541f6714431d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-003r-9853000000-1d061894516a66508de0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 25V, Positive	splash10-003r-9530000000-57194238f7e023316eb6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 80V, Positive	splash10-001i-9100000000-e8aafdb307a26375ab14	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-003r-9640000000-c8d5afee5da34147caa6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 55V, Positive	splash10-001i-9100000000-c4bd1a1dbe596766e279	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-001i-9110000000-ff5725b9dbe6b5402905	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-001i-9120000000-d6f2b4aac46b65b27ca0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-001i-9310000000-92d091f44ddb0e05c363	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-001i-9110000000-aec2e9b7e719382da4f5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-001i-9200000000-110fea689fc0d7c1fb71	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 65V, Positive	splash10-001i-9200000000-1aa7c5eeaaa22253fabe	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-001i-9200000000-78415f10385e4355cb9a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 5V, Positive	splash10-001i-9564000000-2b44c6ef26220f4e3880	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 70V, Positive	splash10-001i-9200000000-e8bc58db90adb5ba7049	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-9003000000-dce43ef0ade4f468bea9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9135000000-8f97fd0ef35270fb1f9e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014j-9000000000-fe4f7d5da5ba42baa006	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-1029000000-70e720cdec449cf80ea0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fai-7194000000-2fbab53a59ffc0386a18	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9030000000-4b4771bb88d39385b210	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

DB13405

HMDB ID

HMDB0254410

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

Mefruside

Chemspider ID

3907

ChEBI ID

Not Available

PubChem Compound ID

Not Available

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

Mefruside (CHEM020064)

Structure for CHEM020064: Mefruside