ContaminantDB: Bendroflumethiazide

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

Record Information

Version

1.0

Creation Date

2016-05-22 03:37:38 UTC

Update Date

2016-11-09 01:15:26 UTC

Accession Number

CHEM016580

Identification

Common Name

Bendroflumethiazide

Class

Small Molecule

Description

A sulfonamide consisting of 7-sulfamoyl-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide in which the hydrogen at position 6 is substituted by a trifluoromethyl group and that at position 3 is substituted by a benzyl group.

Contaminant Sources

HMDB Contaminants - Urine
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
+--3-Benzyl-3,4-dihydro-6-(trifluoromethyl)-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide	ChEBI
6-Trifluoromethyl-3-benzyl-7-sulfamyl-3,4-dihydro-1,2,4-benzothiadiazine 1,1-dioxide	ChEBI
Bendrofluazide	ChEBI
Bendroflumethiazidum	ChEBI
Bendroflumetiazida	ChEBI
Benzhydroflumethiazide	ChEBI
Naturetin	Kegg
+--3-Benzyl-3,4-dihydro-6-(trifluoromethyl)-2H-1,2,4-benzothiadiazine-7-sulphonamide 1,1-dioxide	Generator
6-Trifluoromethyl-3-benzyl-7-sulphamyl-3,4-dihydro-1,2,4-benzothiadiazine 1,1-dioxide	Generator
Bendroflumethazide	HMDB
Bendrofumethiazide	HMDB
Benzydroflumethiazide	HMDB
Benzylhydroflumethiazide	HMDB
BHFT	HMDB
Bendroflumethiazide apothecon brand	MeSH, HMDB
Bristol-myers squibb brand OF bendroflumethiazide	MeSH, HMDB
DDSA brand OF bendroflumethiazide	MeSH, HMDB
Esberizid	MeSH, HMDB
Naturine	MeSH, HMDB
NeoNaClex	MeSH, HMDB
Schaper and brümmer brand OF bendroflumethiazide	MeSH, HMDB
Bendroflumethiazide berk brand	MeSH, HMDB
Bendroflumethiazide ddsa brand	MeSH, HMDB
Bendroflumethiazide goldshield brand	MeSH, HMDB
Bendroflumethiazide leo brand	MeSH, HMDB
Bristol myers squibb brand OF bendroflumethiazide	MeSH, HMDB
Urizid	MeSH, HMDB
Aprinox	MeSH, HMDB
Bendroflumethiazide protea brand	MeSH, HMDB
Benzide	MeSH, HMDB
BenzideM	MeSH, HMDB
Berkozide	MeSH, HMDB
leo Brand OF bendroflumethiazide	MeSH, HMDB
neo NaClex	MeSH, HMDB
Protea brand OF bendroflumethiazide	MeSH, HMDB
Apothecon brand OF bendroflumethiazide	MeSH, HMDB
Bendroflumethiazide knoll brand	MeSH, HMDB
Benzide m	MeSH, HMDB
Benzide-m	MeSH, HMDB
Berk brand OF bendroflumethiazide	MeSH, HMDB
Centyl	MeSH, HMDB
Goldshield brand OF bendroflumethiazide	MeSH, HMDB
Knoll brand OF bendroflumethiazide	MeSH, HMDB
neo-NaClex	MeSH, HMDB
Pluryl	MeSH, HMDB

Chemical Formula

C₁₅H₁₄F₃N₃O₄S₂

Average Molecular Mass

421.415 g/mol

Monoisotopic Mass

421.038 g/mol

CAS Registry Number

73-48-3

IUPAC Name

3-benzyl-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ⁶,2,4-benzothiadiazine-7-sulfonamide

Traditional Name

bendroflumethiazide

SMILES

NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F

InChI Identifier

InChI=1S/C15H14F3N3O4S2/c16-15(17,18)10-7-11-13(8-12(10)26(19,22)23)27(24,25)21-14(20-11)6-9-4-2-1-3-5-9/h1-5,7-8,14,20-21H,6H2,(H2,19,22,23)

InChI Key

HDWIHXWEUNVBIY-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 1,2,4-benzothiadiazine-1,1-dioxides. These are aromatic heterocyclic compounds containing a 1,2,4-benzothiadiazine ring system with two S=O bonds at the 1-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Thiadiazines

Sub Class

Benzothiadiazines

Direct Parent

1,2,4-benzothiadiazine-1,1-dioxides

Alternative Parents

Substituents

1,2,4-benzothiadiazine-1,1-dioxide
Secondary aliphatic/aromatic amine
Monocyclic benzene moiety
Benzenoid
Organosulfonic acid amide
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Aminosulfonyl compound
Sulfonyl
Secondary amine
Azacycle
Alkyl fluoride
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organosulfur compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Organic nitrogen compound
Amine
Alkyl halide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

sulfonamide (CHEBI:3013 )
benzothiadiazine (CHEBI:3013 )

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	0.21 g/L	ALOGPS
logP	1.83	ALOGPS
logP	1.7	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	9.04	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	118.36 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	93.68 m³·mol⁻¹	ChemAxon
Polarizability	36.92 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	splash10-002f-9256200000-2f09810d08c3b35be5f0	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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	splash10-00di-0353900000-1c8856fba9af1de07f87	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-00di-0353900000-1c8856fba9af1de07f87	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-044i-3891000000-67bb3f0457a6200bf63e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0001900000-1c849cc4bcd762034d79	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fkc-2418900000-25933e874d81c814b797	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0076-9266000000-3bb75436e40cf56f78f6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-1004900000-f3cae66d652083651bc3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-5917700000-851542f7279cbf5f3d05	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002f-9000000000-6995f6142329f7f31e6f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000900000-3443d3c30769b641d1ca	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-1000900000-c68d28cd629dd559373a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00fs-7394100000-fb480049aa3b9433389a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0000900000-4fe27d3625e4e1d204f8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dl-5000900000-806a662f295d40b18d5a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-3fb47aed873a01dbd887	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

C00030040

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Bendroflumethiazide

Chemspider ID

2225

ChEBI ID

3013

PubChem Compound ID

Not Available

Kegg Compound ID

C07758

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=19056282

Bendroflumethiazide (CHEM016580)

Structure for CHEM016580: Bendroflumethiazide