Procaine hydrochloride (CED0002548)

Record Information

Version

1.0

Creation Date

2016-05-22 04:46:13 UTC

Update Date

2026-04-05 17:25:10 UTC

Accession Number

CHEM017945

Identification

Common Name

Procaine hydrochloride

Class

Small Molecule

Description

Procaine hydrochloride is an organic compound with the chemical formula C13H21ClN2O2 and an average molecular weight of 272.77 g/mol. Procaine hydrochloride belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. It is further classified under the superclass of benzenoids. The compound has been identified in or released from seven recorded sources. These sources include building and construction materials, specifically ladders, tents or canopies, and sunshades awnings or outside screens. Additionally, it is associated with electrical and electronic equipment, including antennas, amplifiers, and adjustable resistors.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₃H₂₁ClN₂O₂

Average Molecular Mass

272.771 g/mol

Monoisotopic Mass

272.129 g/mol

CAS Registry Number

51-05-8

IUPAC Name

2-(diethylamino)ethyl 4-aminobenzoate hydrochloride

Traditional Name

procaine hydrochloride

SMILES

Cl.CCN(CC)CCOC(=O)C1=CC=C(N)C=C1

InChI Identifier

InChI=1S/C13H20N2O2.ClH/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11;/h5-8H,3-4,9-10,14H2,1-2H3;1H

InChI Key

HCBIBCJNVBAKAB-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

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	6.81 g/L	ALOGPS
logP	2.1	ALOGPS
logP	1.88	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Basic)	8.96	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.56 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	70.3 m³·mol⁻¹	ChemAxon
Polarizability	27.33 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	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	Deposition Date	View
LC-MS/MS	LC-MS/MS Spectrum	splash10-0f76-0190000000-ce053a8c64308bc3ebbb	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-00di-4900000000-65f3e23c6772211b3048	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-01w0-1950000000-1f4de90a31c5658a10d3	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-00di-4900000000-65f3e23c6772211b3048	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0090000000-e33f0b449ea0e065c241	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0090000000-e33f0b449ea0e065c241	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0090000000-e33f0b449ea0e065c241	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0090000000-afa912b41755f6c33c27	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0090000000-afa912b41755f6c33c27	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0090000000-afa912b41755f6c33c27	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
1398.0	Log mg/kg	[790:2500]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
498	Ladders	Building & Construction	Not Available
501	Sunshades Awnings Or Outside Screens	Building & Construction	Not Available
502	Sunshades Awnings Or Outside Screens	Building & Construction	Not Available
503	Tents Or Canopies	Building & Construction	Not Available
504	Adjustable Resistors	Electrical & Electronic Equipment	Not Available
505	Amplifiers	Electrical & Electronic Equipment	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
595	Ships	Marine, shipping & aquaculture	Not Available
671	Airplanes And Helicopters	Aviation & Aerospace	Not Available
673	Unmanned Aerial Vehicles	Aviation & Aerospace	Not Available
678	Nitrogenous Fertilisers	Agriculture & land management	Not Available
679	Phosphatic Fertilisers	Agriculture & land management	Not Available
685	Ceramics	Building & Construction	Not Available
686	Clay Wares	Building & Construction	Not Available
688	Glass Coatings	Building & Construction	Not Available
693	Silica Glass	Building & Construction	Not Available
696	Nanotechnology	Industrial manufacturing & chemical processing	Not Available
698	Jewellery	Mining & metal processing	Not Available
717	Fountain Pens	Paper, pulp & fiber products	Not Available
720	Ink Reservoir Pens2	Paper, pulp & fiber products	Not Available
724	Pencil Sharpener	Paper, pulp & fiber products	Not Available
727	Printing Machines Or Presses	Paper, pulp & fiber products	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	45.3082
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P10980	Rattus norvegicus	Predicted (SEA)	8.64126
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	19.4623
Click to view 3D structure	Cyclic nucleotide-gated channel alpha-1	Q00194	Bos taurus	Predicted (SEA)	0.0778492
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	37.2119
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P20309	Humans	Predicted (SEA)	27.5586
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08173	Humans	Predicted (SEA)	23.3548
Click to view 3D structure	Pancreatic alpha-amylase	P00689	Rattus norvegicus	Predicted (SEA)	0.467095
Click to view 3D structure	Muscarinic acetylcholine receptor M1	Q8WMX0	Bos taurus	Predicted (SEA)	2.64687
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	178.43
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	244.057
Click to view 3D structure	Amine oxidase [flavin-containing] A	P21397	Humans	Predicted (SEA)	71.4656
Click to view 3D structure	Apoptotic protease-activating factor 1	O14727	Humans	Predicted (SEA)	5.2159
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	330.548
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	229.422
Click to view 3D structure	5-hydroxytryptamine receptor 6	P50406	Humans	Predicted (SEA)	240.165
Click to view 3D structure	Muscarinic acetylcholine receptor M5	P08912	Humans	Predicted (SEA)	96.1438
Click to view 3D structure	Ubiquitin-conjugating enzyme E2 N	P61088	Humans	Predicted (SEA)	1.16774
Click to view 3D structure	Acetylcholinesterase	P22303	Humans	Predicted (SEA)	294.971
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	352.657
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	291.935
Click to view 3D structure	Sodium-dependent dopamine transporter	Q01959	Humans	Predicted (SEA)	366.047
Click to view 3D structure	Alpha-2A adrenergic receptor	P08913	Humans	Predicted (SEA)	377.958
Click to view 3D structure	Bcl-2-related protein A1	Q07440	Mus musculus	Predicted (SEA)	3.03612
Click to view 3D structure	Epidermal growth factor receptor	P00533	Humans	Predicted (SEA)	1307.17