Benzylparaben

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

Identification

Generic Name

Benzylparaben

DrugBank Accession Number

DB14176

Background

Benzylparaben is used in allergenic testing.

Type

Small Molecule

Groups

Approved, Experimental

Structure

Similar Structures

Weight: Average: 228.247
Monoisotopic: 228.078644246
Chemical Formula: C₁₄H₁₂O₃

Synonyms

Benzyl 4-hydroxybenzoate
Benzyl p-hydroxybenzoate
Benzyl parahydroxybenzoate
p-Hydroxybenzoic acid benzyl ester
Phenylmethyl 4-hydroxybenzoate

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Pharmacology

Indication: Benzylparaben 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: Not Available

Products

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Product Ingredients

Ingredient	UNII	CAS	InChI Key
Benzylparaben sodium	82W7I990AN	5693-29-8	JSMLEGBBJQVZGJ-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	Benzylparaben (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) + 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) + Propylparaben (162 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: 8Y41DYV4VG
CAS number: 94-18-8
InChI Key: MOZDKDIOPSPTBH-UHFFFAOYSA-N
InChI: InChI=1S/C14H12O3/c15-13-8-6-12(7-9-13)14(16)17-10-11-4-2-1-3-5-11/h1-9,15H,10H2
IUPAC Name: benzyl 4-hydroxybenzoate
SMILES: OC1=CC=C(C=C1)C(=O)OCC1=CC=CC=C1

References

General References

Not Available

External Links

KEGG Drug: D07518
KEGG Compound: C14393
ChemSpider: 6912
RxNav: 19075
ChEBI: 34571
ChEMBL: CHEMBL447861
ZINC: ZINC000000388756
Wikipedia: Paraben

Clinical Trials

Clinical Trials

Phase	Status	Purpose	Conditions	Count

Pharmacoeconomics

Manufacturers

Not Available

Packagers

Not Available

Dosage Forms

Form	Route	Strength
Kit	Cutaneous

Prices

Not Available

Patents

Not Available

Properties

State

Not Available

Experimental Properties

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.135 mg/mL	ALOGPS
logP	3.66	ALOGPS
logP	3.4	Chemaxon
logS	-3.2	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	64.68 m³·mol^-1	Chemaxon
Polarizability	24.13 Å³	Chemaxon
Number of Rings	2	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 MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-006x-9500000000-f1470b2adb29a2dc3c42
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00b9-0970000000-a1a91fac4a7fa20cfd3a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00dl-7900000000-49ec9db64149a2021629
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-006x-9800000000-aaaad3e3ab87cdc543a4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-5900000000-db5622c5a1fa75c24678
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9100000000-307dde502c09ab472a8c
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]-	156.3484096	predicted	DarkChem Lite v0.1.0
[M-H]-	155.9100539	predicted	DarkChem Lite v0.1.0
[M-H]-	149.25908	predicted	DeepCCS 1.0 (2019)
[M+H]+	172.420143	predicted	DarkChem Lite v0.1.0
[M+H]+	156.0841539	predicted	DarkChem Lite v0.1.0
[M+H]+	151.65463	predicted	DeepCCS 1.0 (2019)
[M+Na]+	166.5476402	predicted	DarkChem Lite v0.1.0
[M+Na]+	157.59459	predicted	DeepCCS 1.0 (2019)

Drug created at July 02, 2018 14:41 / Updated at June 12, 2020 16:53

Benzylparaben

Identification

Structure for Benzylparaben (DB14176)

Pharmacology

Interactions

Products

Categories

Chemical Identifiers

References

Clinical Trials

Pharmacoeconomics

Properties

Spectra

Collision Cross Sections (CCS)