ContaminantDB: Methylhydroxygliclazide

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

Record Information

Version

1.0

Creation Date

2016-05-25 18:18:30 UTC

Update Date

2026-04-06 09:09:06 UTC

Accession Number

CHEM022047

Identification

Common Name

Methylhydroxygliclazide

Class

Small Molecule

Description

Methylhydroxygliclazide is only found in individuals that have used or taken Gliclazide. Methylhydroxygliclazide is a metabolite of Gliclazide. Methylhydroxygliclazide belongs to the family of Benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.

Contaminant Sources

HMDB Contaminants - Urine

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
Hydroxygliclazide, (cis)-isomer	HMDB
Hydroxygliclazide	HMDB
N-[4-(Hydroxymethyl)benzenesulfonyl]-n'-{octahydrocyclopenta[c]pyrrol-2-yl}carbamimidate	HMDB
N-[4-(Hydroxymethyl)benzenesulphonyl]-n'-{octahydrocyclopenta[c]pyrrol-2-yl}carbamimidate	HMDB
N-[4-(Hydroxymethyl)benzenesulphonyl]-n'-{octahydrocyclopenta[c]pyrrol-2-yl}carbamimidic acid	HMDB

Chemical Formula

C₁₅H₂₁N₃O₄S

Average Molecular Mass

339.410 g/mol

Monoisotopic Mass

339.125 g/mol

CAS Registry Number

Not Available

IUPAC Name

1-[4-(hydroxymethyl)benzenesulfonyl]-3-{octahydrocyclopenta[c]pyrrol-2-yl}urea

Traditional Name

3-{hexahydro-1H-cyclopenta[c]pyrrol-2-yl}-1-[4-(hydroxymethyl)benzenesulfonyl]urea

SMILES

OCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1

InChI Identifier

InChI=1S/C15H21N3O4S/c19-10-11-4-6-14(7-5-11)23(21,22)17-15(20)16-18-8-12-2-1-3-13(12)9-18/h4-7,12-13,19H,1-3,8-10H2,(H2,16,17,20)

InChI Key

IHCHVBQHVIUSTM-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
Benzyl alcohol
Sulfonylurea
Pyrrolidine
Semicarbazide
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Aminosulfonyl compound
Sulfonyl
Carbonic acid derivative
Azacycle
Organoheterocyclic compound
Alcohol
Hydrocarbon derivative
Organic oxide
Primary alcohol
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Aromatic alcohol
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	0.36 g/L	ALOGPS
logP	0.68	ALOGPS
logP	0.45	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	4.07	ChemAxon
pKa (Strongest Basic)	1.36	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	98.74 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	85.65 m³·mol⁻¹	ChemAxon
Polarizability	35.21 Å³	ChemAxon
Number of Rings	3	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	splash10-097i-3913000000-d5b7a9fe572c5cfdd314	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00di-7902000000-139b672ed53e779ac8e4	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	splash10-00dl-0907000000-bada486d2e0053d28965	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0900000000-e3d4f2208243d45f3441	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ar0-9400000000-3997fb8164854274b194	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0729000000-def7f3e3241c90a07ab7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002r-1910000000-4f2219f12aa45842a141	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004r-5900000000-afb3ae7c4e7995d4aeb1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0209000000-8eabf2f080be4e388ccf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-2932000000-4ed4470b46f14273503b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4r-5900000000-291c5c0d4caa2319ce64	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0f6x-0907000000-b1a366244c3debf36e66	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03dl-0903000000-5db0bc6e7a1b362a3196	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0btc-6910000000-39d9717a7a409936f235	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

HMDB0014029

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

166865

ChEBI ID

Not Available

PubChem Compound ID

192219

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

Methylhydroxygliclazide (CHEM022047)

Structure for CHEM022047: Methylhydroxygliclazide