Butylparaben

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

Identification

Generic Name

Butylparaben

DrugBank Accession Number

DB14084

Background

Not Available

Type

Small Molecule

Groups

Approved, Experimental

Structure

Similar Structures

Weight: Average: 194.2271
Monoisotopic: 194.094294314
Chemical Formula: C₁₁H₁₄O₃

Synonyms

Butyl 4-hydroxybenzoate
Butyl hydroxybenzoate
Butyl p-hydroxy benzoate
Butyl parahydroxybenzoate

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Pharmacology

Indication: Not Available
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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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Mixture Products

Name	Ingredients	Dosage	Route	Labeller	Marketing Start	Marketing End	Region	Image
T.R.U.E. Test Thin-Layer Rapid Use Patch Test	Butylparaben (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) + 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: 3QPI1U3FV8
CAS number: 94-26-8
InChI Key: QFOHBWFCKVYLES-UHFFFAOYSA-N
InChI: InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3
IUPAC Name: butyl 4-hydroxybenzoate
SMILES: CCCCOC(=O)C1=CC=C(O)C=C1

References

General References

Not Available

External Links

Human Metabolome Database: HMDB0032575
KEGG Drug: D01420
ChemSpider: 6916
BindingDB: 23448
RxNav: 1306937
ChEBI: 88542
ChEMBL: CHEMBL459008
ZINC: ZINC000001586769
PDBe Ligand: 27K
Wikipedia: Butylparaben

PDB Entries

4mg9 / 5z9e / 7dts

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

Solid

Experimental Properties

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.466 mg/mL	ALOGPS
logP	3.81	ALOGPS
logP	3	Chemaxon
logS	-2.6	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	5	Chemaxon
Refractivity	53.94 m³·mol^-1	Chemaxon
Polarizability	21.45 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-5900000000-a07eb5ffe2dd5224cc42
GC-MS Spectrum - EI-B	GC-MS	splash10-00dr-2900000000-bb56a149a6da74d93ee8
GC-MS Spectrum - EI-B	GC-MS	splash10-0079-3900000000-3c58d2a06f7053d6232c
Mass Spectrum (Electron Ionization)	MS	splash10-00dr-3900000000-0366956a08d3509a13f7
LC-MS/MS Spectrum - LC-ESI-ITFT , negative	LC-MS/MS	splash10-0006-0900000000-e5adfc9cf6eccf247f8a
LC-MS/MS Spectrum - LC-ESI-ITFT , negative	LC-MS/MS	splash10-0006-0900000000-2b574dc259808331afc7
LC-MS/MS Spectrum - LC-ESI-ITFT , negative	LC-MS/MS	splash10-000i-1900000000-831ef1d350d13780a329
LC-MS/MS Spectrum - LC-ESI-ITFT , negative	LC-MS/MS	splash10-000i-1900000000-ce6d6917117d7a334d95
LC-MS/MS Spectrum - LC-ESI-QFT , negative	LC-MS/MS	splash10-0006-0900000000-56813e9a5bacca3c57f9
LC-MS/MS Spectrum - LC-ESI-ITFT , negative	LC-MS/MS	splash10-0006-0900000000-e5adfc9cf6eccf247f8a
LC-MS/MS Spectrum - LC-ESI-ITFT , negative	LC-MS/MS	splash10-0006-0900000000-2b574dc259808331afc7
LC-MS/MS Spectrum - LC-ESI-ITFT , negative	LC-MS/MS	splash10-000i-1900000000-831ef1d350d13780a329
LC-MS/MS Spectrum - LC-ESI-ITFT , negative	LC-MS/MS	splash10-000i-1900000000-ce6d6917117d7a334d95
LC-MS/MS Spectrum - LC-ESI-ITFT , positive	LC-MS/MS	splash10-0072-9800000000-fe4706758a9d399987b9
LC-MS/MS Spectrum - LC-ESI-ITFT , positive	LC-MS/MS	splash10-001i-9500000000-8c7830a4583c649d2753
LC-MS/MS Spectrum - LC-ESI-ITFT , positive	LC-MS/MS	splash10-000i-0900000000-4981588a915a613086d0
LC-MS/MS Spectrum - LC-ESI-ITFT , positive	LC-MS/MS	splash10-000i-0900000000-a1bc78b908d3b7a1fb17
LC-MS/MS Spectrum - LC-ESI-ITFT , positive	LC-MS/MS	splash10-0072-9800000000-fe4706758a9d399987b9
LC-MS/MS Spectrum - LC-ESI-ITFT , positive	LC-MS/MS	splash10-001i-9500000000-8c7830a4583c649d2753
LC-MS/MS Spectrum - LC-ESI-ITFT , positive	LC-MS/MS	splash10-000i-0900000000-4981588a915a613086d0
LC-MS/MS Spectrum - LC-ESI-ITFT , positive	LC-MS/MS	splash10-000i-0900000000-a1bc78b908d3b7a1fb17
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-7900000000-d9dde9fd486289472a27
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00dl-5900000000-40a6410b31a72e010dcc
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-5900000000-0df42e741dae82161d3e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-8900000000-c72ac1e1727b2ede620f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0596-8900000000-82a6c4d0371ab869ac8f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9100000000-8d88eb5692651fc8bddc
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]-	148.6256687	predicted	DarkChem Lite v0.1.0
[M-H]-	147.5550272	predicted	DarkChem Lite v0.1.0
[M-H]-	153.3718687	predicted	DarkChem Lite v0.1.0
[M-H]-	150.9853687	predicted	DarkChem Lite v0.1.0
[M-H]-	144.05421	predicted	DeepCCS 1.0 (2019)
[M+H]+	148.3800687	predicted	DarkChem Lite v0.1.0
[M+H]+	162.4983344	predicted	DarkChem Lite v0.1.0
[M+H]+	153.2801687	predicted	DarkChem Lite v0.1.0
[M+H]+	150.3032687	predicted	DarkChem Lite v0.1.0
[M+H]+	147.88261	predicted	DeepCCS 1.0 (2019)
[M+Na]+	148.3756687	predicted	DarkChem Lite v0.1.0
[M+Na]+	166.8544454	predicted	DarkChem Lite v0.1.0
[M+Na]+	153.1765687	predicted	DarkChem Lite v0.1.0
[M+Na]+	150.7638687	predicted	DarkChem Lite v0.1.0
[M+Na]+	156.92473	predicted	DeepCCS 1.0 (2019)

Drug created at June 17, 2018 22:19 / Updated at June 22, 2021 01:07

Butylparaben

Identification

Structure for Butylparaben (DB14084)

Pharmacology

Interactions

Products

Categories

Chemical Identifiers

References

Clinical Trials

Pharmacoeconomics

Properties

Spectra

Collision Cross Sections (CCS)