ContaminantDB: Benzydamine hydrochloride

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:04:48 UTC

Update Date

2016-11-09 01:15:45 UTC

Accession Number

CHEM018231

Identification

Common Name

Benzydamine hydrochloride

Class

Small Molecule

Description

Benzydamine (also known as Tantum Verde and branded in some countries as Difflam and Septabene), available as the hydrochloride salt, is a locally-acting nonsteroidal anti-inflammatory drug (NSAID) with local anaesthetic and analgesic properties for pain relief and anti-inflammatory treatment of inflammatory conditions of the mouth and throat.

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Tantum	Kegg
Novo benzydamine	MeSH
Sun benz	MeSH
PMS-Benzydamine	MeSH
Monohydrochloride, benzydamine	MeSH
Hydrochloride, benzydamine	MeSH
Difflam	MeSH
Benzydamine	MeSH
Tantum topico	MeSH
Sun-benz	MeSH
PMS Benzydamine	MeSH
Ratio-benzydamine	MeSH
Benzindamine	MeSH
Novo-benzydamine	MeSH
Rosalgin	MeSH
Benzidamine	MeSH
Benzydamine monohydrochloride	MeSH
Opalgyne	MeSH
Lonol	MeSH
Ratio benzydamine	MeSH
3m Brand OF benzydamine hydrochloride	MeSH
United drug brand OF benzydamine hydrochloride	MeSH
CSC Brand OF benzydamine hydrochloride	MeSH
chefaro Brand OF benzydamine hydrochloride	MeSH
Ratiopharm brand OF benzydamine hydrochloride	MeSH
eipico Brand OF benzydamine hydrochloride	MeSH
promeco Brand OF benzydamine hydrochloride	MeSH
Sun brand OF benzydamine hydrochloride	MeSH
Vantal brand OF benzydamine hydrochloride	MeSH
Grossmann brand OF benzydamine hydrochloride	MeSH
Novopharm brand OF benzydamine hydrochloride	MeSH
Farma lepori brand OF benzydamine hydrochloride	MeSH
Innotech brand OF benzydamine hydrochloride	MeSH
Pharmascience brand OF benzydamine hydrochloride	MeSH

Chemical Formula

C₁₉H₂₄ClN₃O

Average Molecular Mass

345.870 g/mol

Monoisotopic Mass

345.161 g/mol

CAS Registry Number

132-69-4

IUPAC Name

{3-[(1-benzyl-1H-indazol-3-yl)oxy]propyl}dimethylamine hydrochloride

Traditional Name

tantum hydrochloride

SMILES

Cl.CN(C)CCCOC1=NN(CC2=CC=CC=C2)C2=CC=CC=C12

InChI Identifier

InChI=1S/C19H23N3O.ClH/c1-21(2)13-8-14-23-19-17-11-6-7-12-18(17)22(20-19)15-16-9-4-3-5-10-16;/h3-7,9-12H,8,13-15H2,1-2H3;1H

InChI Key

HNNIWKQLJSNAEQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as indazoles. Indazoles are compounds containing an indazole, which is structurally characterized by a pyrazole fused to a benzene.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrazoles

Sub Class

Indazoles

Direct Parent

Indazoles

Alternative Parents

Substituents

Benzopyrazole
Indazole
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Azole
Pyrazole
Heteroaromatic compound
Tertiary aliphatic amine
Tertiary amine
Ether
Azacycle
Amine
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrochloride
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	0.049 g/L	ALOGPS
logP	3.78	ALOGPS
logP	3.66	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Basic)	9.26	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	30.29 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	105.56 m³·mol⁻¹	ChemAxon
Polarizability	35.54 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-00dj-3920000000-493304ad950e28fbedb1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-00dj-3920000000-493304ad950e28fbedb1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0009000000-daea696827c879ac148d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0009000000-daea696827c879ac148d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-0009000000-daea696827c879ac148d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0009000000-de3d5c478417c4b35050	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0009000000-de3d5c478417c4b35050	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-0009000000-de3d5c478417c4b35050	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

DBSALT001124

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

Benzydamine

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

65464

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

Benzydamine hydrochloride (CHEM018231)

Structure for CHEM018231: Benzydamine hydrochloride