ContaminantDB: Proparacaine hydrochloride

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

Record Information

Version

1.0

Creation Date

2016-05-22 06:56:23 UTC

Update Date

2016-11-09 01:16:09 UTC

Accession Number

CHEM020233

Identification

Common Name

Proparacaine hydrochloride

Class

Small Molecule

Description

Not Available

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Alcaine	Kegg
Ophthetic	Kegg
2-(Diethylamino)ethyl 3-amino-4-propoxybenzoic acid hydrochloride	Generator
2-(Diethylamino)ethyl 3-amino-4-propoxybenzoate monohydrochloride	MeSH
Kéracaine	MeSH
Proparacaine	MeSH
Ocu-caine	MeSH
Ophthaine	MeSH
Benzoic acid, 3-amino-4-propoxy-, 2-(diethylamino)ethyl ester	MeSH
Benzoic acid, 3-amino-4-propoxy-, 2-(diethylamino)ethyl ester, monohydrochloride*benzoic acid, 3-amino-4-propoxy-, 2-(diethylamino)ethyl ester, monohydrochloride	MeSH
Proxymethacaine	MeSH
2-(Diethylamino)ethyl 3-amino-4-propoxybenzoate	MeSH
AK-taine	MeSH
Parcaine	MeSH
Proparacaine hydrochloride	MeSH
Proxymetacaine	MeSH
Proxymetacaine hydrochloride	MeSH
Chibro-kerakain	MeSH
Kainair	MeSH
Minims proxymetacaine hydrochloride	MeSH
Proparakain-pos	MeSH
Proparacaine HCL	MeSH
Proxymetacaine monohydrochloride	MeSH

Chemical Formula

C₁₆H₂₇ClN₂O₃

Average Molecular Mass

330.850 g/mol

Monoisotopic Mass

330.171 g/mol

CAS Registry Number

5875-06-9

IUPAC Name

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

Traditional Name

proparacaine hydrochloride

SMILES

Cl.CCCOC1=C(N)C=C(C=C1)C(=O)OCCN(CC)CC

InChI Identifier

InChI=1S/C16H26N2O3.ClH/c1-4-10-20-15-8-7-13(12-14(15)17)16(19)21-11-9-18(5-2)6-3;/h7-8,12H,4-6,9-11,17H2,1-3H3;1H

InChI Key

BFUUJUGQJUTPAF-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

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	1.39 g/L	ALOGPS
logP	2.97	ALOGPS
logP	2.6	ChemAxon
logS	-2.3	ALOGPS
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	10	ChemAxon
Refractivity	86.04 m³·mol⁻¹	ChemAxon
Polarizability	34.55 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	splash10-002b-2960000000-60acef9b2706b8549c3b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0009000000-b2a590145b7a1e96589c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0009000000-b2a590145b7a1e96589c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-0009000000-b2a590145b7a1e96589c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0009000000-2fb4c290b49fcea5e725	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0009000000-2fb4c290b49fcea5e725	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-0009000000-2fb4c290b49fcea5e725	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-000i-9100000000-a8bdaaec034b35cf3e56	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

DBSALT000459

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

Not Available

PubChem Compound ID

22169

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

Proparacaine hydrochloride (CHEM020233)

Structure for CHEM020233: Proparacaine hydrochloride