ContaminantDB: Benoxinate hydrochloride

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:07:55 UTC

Update Date

2026-04-05 19:17:39 UTC

Accession Number

CHEM018293

Identification

Common Name

Benoxinate hydrochloride

Class

Small Molecule

Description

The monohydrochloride salt of oxybuprocaine.

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Benoxil	ChEBI
Benoxinate HCL	ChEBI
Benoxinate monohydrochloride	ChEBI
Cebesine	ChEBI
Conjuncain	ChEBI
Lacrimin	ChEBI
Novesin	ChEBI
Novesina	ChEBI
Novesine	ChEBI
Oxybuprocaine HCL	ChEBI
Oxybuprocaine monohydrochloride	ChEBI
Benoxinic acid HCL	Generator
Benoxinic acid monohydrochloride	Generator
Benoxinate hydrochloride	MeSH
Butoxyprocaine	MeSH
Benoxinate dihydrochloride	MeSH
Diethylaminoethyl-4-amino-3-butoxybenzoate	MeSH
Novescine	MeSH
Oxybuprocaine	MeSH
Benoxinate	MeSH
Oxybuprocaine hydrochloride	KEGG

Chemical Formula

C₁₇H₂₉ClN₂O₃

Average Molecular Mass

344.877 g/mol

Monoisotopic Mass

344.187 g/mol

CAS Registry Number

5987-82-6

IUPAC Name

2-(diethylamino)ethyl 4-amino-3-butoxybenzoate hydrochloride

Traditional Name

oxybuprocaine hydrochloride

SMILES

Cl.CCCCOC1=C(N)C=CC(=C1)C(=O)OCCN(CC)CC

InChI Identifier

InChI=1S/C17H28N2O3.ClH/c1-4-7-11-21-16-13-14(8-9-15(16)18)17(20)22-12-10-19(5-2)6-3;/h8-9,13H,4-7,10-12,18H2,1-3H3;1H

InChI Key

PRGUDWLMFLCODA-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Aminobenzoic acid or derivatives
Benzoate ester
Aminophenyl ether
Phenoxy compound
Benzoyl
Phenol ether
Aniline or substituted anilines
Alkyl aryl ether
Carboxylic acid ester
Amino acid or derivatives
Tertiary amine
Tertiary aliphatic amine
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Primary amine
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Amine
Organic chloride salt
Organic oxide
Hydrocarbon derivative
Organic salt
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

hydrochloride (CHEBI:31260 )

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	0.54 g/L	ALOGPS
logP	3.3	ALOGPS
logP	3.05	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	19.76	ChemAxon
pKa (Strongest Basic)	8.96	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	64.79 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	90.64 m³·mol⁻¹	ChemAxon
Polarizability	36.74 Å³	ChemAxon
Number of Rings	1	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
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-000l-2910000000-709553699c0b256250cc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0009000000-5118e5885952d1ddc3e7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0009000000-5118e5885952d1ddc3e7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-0009000000-5118e5885952d1ddc3e7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0009000000-42f01d7049f61973d073	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0009000000-42f01d7049f61973d073	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-0009000000-42f01d7049f61973d073	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

DBSALT000226

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

Not Available

Chemspider ID

Not Available

ChEBI ID

31260

PubChem Compound ID

22304

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

Benoxinate hydrochloride (CHEM018293)

Structure for CHEM018293: Benoxinate hydrochloride