Propylparaben

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name

Propylparaben

DrugBank Accession Number

DB14177

Background

Propylparaben is used in allergenic testing.

Type

Small Molecule

Groups

Approved, Experimental

Structure

Similar Structures

Weight: Average: 180.2005
Monoisotopic: 180.07864425
Chemical Formula: C₁₀H₁₂O₃

Synonyms

4-Hydroxybenzoic acid propyl ester
4-Hydroxybenzoic acid, propyl ester
n-Propyl 4-hydroxybenzoate
n-Propyl p-hydroxybenzoate
n-propyl paraben
p-Hydroxybenzoic acid propyl ester
p-Hydroxybenzoic propyl ester
p-Oxybenzoesäurepropylester
Propyl p-hydroxybenzoate
Propyl paraben
Propyl parahydroxybenzoate
Propylparaben

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Pharmacology

Indication: Propylparaben is used in allergenic testing.

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Pharmacodynamics: Not Available
Mechanism of action: Not Available
Absorption: Not Available
Volume of distribution: Not Available
Protein binding: Not Available
Metabolism: Not Available
Route of elimination: Not Available
Half-life: Not Available
Clearance: Not Available
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Toxicity: Not Available
Pathways: Not Available
Pharmacogenomic Effects/ADRs: Not Available

Interactions

Drug Interactions: This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions: No interactions found.

Products

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Product Ingredients

Ingredient	UNII	CAS	InChI Key
Propylparaben calcium	5120ZH21JA	83542-69-2	WOCSLYGVQTVYAB-UHFFFAOYSA-L
Propylparaben sodium	625NNB0G9N	35285-69-9	IXMINYBUNCWGER-UHFFFAOYSA-M

Mixture Products

Name	Ingredients	Dosage	Route	Labeller	Marketing Start	Marketing End	Region	Image
T.R.U.E. Test Thin-Layer Rapid Use Patch Test	Propylparaben (162 ug/48h) + 2,2'-Dibenzothiazyl disulfide (20 ug/48h) + 2-mercaptobenzothiazole (61 ug/48h) + 4-(Isopropylamino)diphenylamine (10 ug/48h) + Bacitracin (486 ug/48h) + Balsam of Peru (648 ug/48h) + Benzocaine (378 ug/48h) + Benzylparaben (162 ug/48h) + Bisphenol A diglycidyl ether (32 ug/48h) + Bromothalonil (4 ug/48h) + Bronopol (203 ug/48h) + Budesonide (0.8 ug/48h) + Butylparaben (162 ug/48h) + Chlorquinaldol (77 ug/48h) + Cinchocaine hydrochloride (66 ug/48h) + Cinnamaldehyde (41 ug/48h) + Cinnamyl alcohol (63 ug/48h) + Clioquinol (77 ug/48h) + Cobalt chloride hexahydrate (4 ug/48h) + Diazolidinylurea (446 ug/48h) + Potassium dichromate (15.7 ug/48h) + Dipentamethylenethiuram disulfide (5.5 ug/48h) + Diphenylguanidine (68 ug/48h) + Disperse Blue 106 (41 ug/48h) + Disulfiram (5.5 ug/48h) + Ditiocarb zinc (68 ug/48h) + Ethyl hydroxybenzoate (162 ug/48h) + Ethylenediamine (18 ug/48h) + Eugenol (41 ug/48h) + Evernia prunastri (81 ug/48h) + Formaldehyde (146 ug/48h) + Geraniol (81 ug/48h) + Hydrocortisone butyrate (16 ug/48h) + Hydroxycitronellal (63 ug/48h) + Imidurea (486 ug/48h) + Isoeugenol (17 ug/48h) + Lanolin alcohols (810 ug/48h) + Methylchloroisothiazolinone (3 ug/48h) + Methylparaben (162 ug/48h) + Morpholinylmercaptobenzothiazole (20 ug/48h) + N,N'-diphenyl-1,4-phenylenediamine (25 ug/48h) + N-Cyclohexyl-N'-phenyl-1,4-phenylenediamine (25 ug/48h) + Neomycin sulfate (486 ug/48h) + Nickel sulfate hexahydrate (36 ug/48h) + Parthenolide (2 ug/48h) + Quaternium-15 (81 ug/48h) + Rosin (972 ug/48h) + Sodium aurotiosulfate (23 ug/48h) + Tetracaine hydrochloride (66 ug/48h) + Tetramethylthiuram monosulfide (5.5 ug/48h) + Thimerosal (6 ug/48h) + Thiohexam (20 ug/48h) + Thiram (5.5 ug/48h) + Tixocortol pivalate (2 ug/48h) + Zinc dibutyldithiocarbamate (68 ug/48h) + alpha-Amyl cinnamaldehyde (17 ug/48h) + p-Phenylenediamine (65 ug/48h) + p-tert-Butylphenol-formaldehyde resin (low molecular weight) (36 ug/48h)	Kit	Cutaneous	SmartPractice Denmark ApS	2012-03-01	Not applicable

Chemical Identifiers

UNII: Z8IX2SC1OH
CAS number: 94-13-3
InChI Key: QELSKZZBTMNZEB-UHFFFAOYSA-N
InChI: InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3
IUPAC Name: propyl 4-hydroxybenzoate
SMILES: CCCOC(=O)C1=CC=C(O)C=C1

References

General References

Not Available

External Links

Human Metabolome Database: HMDB0032574
KEGG Drug: D01422
ChemSpider: 6907
BindingDB: 70190
RxNav: 34706
ChEBI: 32063
ChEMBL: CHEMBL194014
ZINC: ZINC000001586788
PDBe Ligand: 36M
Wikipedia: Propylparaben

PDB Entries

4tv1 / 6lu4

Clinical Trials

Clinical Trials

Phase	Status	Purpose	Conditions	Count

Pharmacoeconomics

Manufacturers

Not Available

Packagers

Not Available

Dosage Forms

Form	Route	Strength
Elixir	Oral
Kit	Cutaneous

Prices

Not Available

Patents

Not Available

Properties

State

Not Available

Experimental Properties

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.96 mg/mL	ALOGPS
logP	3.28	ALOGPS
logP	2.55	Chemaxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	8.5	Chemaxon
pKa (Strongest Basic)	-6.1	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	2	Chemaxon
Hydrogen Donor Count	1	Chemaxon
Polar Surface Area	46.53 Å²	Chemaxon
Rotatable Bond Count	4	Chemaxon
Refractivity	49.34 m³·mol^-1	Chemaxon
Polarizability	19.35 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

Predicted ADMET Features

Not Available

Spectra

Mass Spec (NIST)

Not Available

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-00di-4900000000-ea56320d2db779d7b4ba
GC-MS Spectrum - EI-B	GC-MS	splash10-00dr-2900000000-5ad831b2650fc930116c
Mass Spectrum (Electron Ionization)	MS	splash10-00dr-4900000000-1b9740067a9969c2e70d
LC-MS/MS Spectrum - LC-ESI-QFT , negative	LC-MS/MS	splash10-004i-0900000000-a528bf6bd610eaa4d56d
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00dl-8900000000-fb8d04372f450fdbc706
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-056r-6900000000-7122a0db433e9d2a9450
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-4900000000-876344095d82bc9bddd2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9600000000-2c10bad78628b74c59fd
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0596-7900000000-c2c7f35fa137b7e77944
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9300000000-5e52ff56c905d92bdd3d
1H NMR Spectrum	1D NMR	Not Applicable
13C NMR Spectrum	1D NMR	Not Applicable
Predicted 1H NMR Spectrum	1D NMR	Not Applicable
Predicted 13C NMR Spectrum	1D NMR	Not Applicable

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	147.5466608	predicted	DarkChem Lite v0.1.0
[M-H]-	145.8098608	predicted	DarkChem Lite v0.1.0
[M-H]-	144.6468608	predicted	DarkChem Lite v0.1.0
[M-H]-	139.63364	predicted	DeepCCS 1.0 (2019)
[M+H]+	146.9044608	predicted	DarkChem Lite v0.1.0
[M+H]+	146.6546608	predicted	DarkChem Lite v0.1.0
[M+H]+	145.0641608	predicted	DarkChem Lite v0.1.0
[M+H]+	143.4616	predicted	DeepCCS 1.0 (2019)
[M+Na]+	146.6336608	predicted	DarkChem Lite v0.1.0
[M+Na]+	145.5096608	predicted	DarkChem Lite v0.1.0
[M+Na]+	145.0601608	predicted	DarkChem Lite v0.1.0
[M+Na]+	152.56468	predicted	DeepCCS 1.0 (2019)

Drug created at July 02, 2018 15:01 / Updated at June 22, 2021 18:16

Propylparaben

Identification

Structure for Propylparaben (DB14177)

Pharmacology

Interactions

Products

Categories

Chemical Identifiers

References

Clinical Trials

Pharmacoeconomics

Properties

Spectra

Collision Cross Sections (CCS)