ISOBUTYLPARABEN

Details

Stereochemistry	ACHIRAL
Molecular Formula	C11H14O3
Molecular Weight	194.2271
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

CC(C)COC(=O)C1=CC=C(O)C=C1

InChI

InChIKey=XPJVKCRENWUEJH-UHFFFAOYSA-N

InChI=1S/C11H14O3/c1-8(2)7-14-11(13)9-3-5-10(12)6-4-9/h3-6,8,12H,7H2,1-2H3

HIDE SMILES / InChI

Molecular Formula	C11H14O3
Molecular Weight	194.2271
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Approval Year

Conditions

Condition	Modality	Targets	Highest Phase	Product
Depression 235 Sources: https://www.drugs.com/imprints/op-719-17293.html	Inactive ingredient		Approved 8429	surmontil Approved Use Surmontil is indicated for the relief of symptoms of depression. Endogenous depression is more likely to be alleviated than other depressive states. In studies with neurotic outpatients, the drug appeared to be equivalent to amitriptyline in the less-depressed patients but somewhat less effective than amitriptyline in the more severely depressed patients. In hospitalized depressed patients, trimipramine and imipramine were equally effective in relieving depression. Launch Date 2.97907192E11

PubMed

Title	Date	PubMed
[Competitive binding of some alkyl p-hydroxybenzoates to human estrogen receptor alpha and beta].	2000 Dec	11193391
ER-dependent estrogenic activity of parabens assessed by proliferation of human breast cancer MCF-7 cells and expression of ERalpha and PR.	2001 Dec	11696396
Oestrogenic activity of isobutylparaben in vitro and in vivo.	2002 Jul-Aug	12210538
Oestrogenic activity of benzylparaben.	2003 Jan-Feb	12518336
A review of the endocrine activity of parabens and implications for potential risks to human health.	2005 Jun	16097138
Uterotrophic effects of benzophenone derivatives and a p-hydroxybenzoate used in ultraviolet screens.	2005 May	15721882
Parabens as urinary biomarkers of exposure in humans.	2006 Dec	17185273
Prediction of estrogen receptor agonists and characterization of associated molecular descriptors by statistical learning methods.	2006 Nov	16497524
Preliminary ecological risk assessment of butylparaben and benzylparaben -2. Fate and partitioning in aquatic environments.	2007	18382418
Preliminary ecological risk assessment of butylparaben and benzylparaben -1. Removal efficiency in wastewater treatment, acute/chronic toxicity for aquatic organisms, and effects on medaka gene expression.	2007	18382416
[Simultaneous determination of 7 kinds of preservatives and saccharin in foods with HPLC, and identification with LC/MS/MS].	2007 Dec	18203501
[Simultaneous determination of nine kinds of preservatives in foods by HPLC].	2007 Jun	17657998
Final amended report on the safety assessment of Methylparaben, Ethylparaben, Propylparaben, Isopropylparaben, Butylparaben, Isobutylparaben, and Benzylparaben as used in cosmetic products.	2008	19101832
Simultaneous determination of 21 preservatives in cosmetics by ultra performance liquid chromatography.	2008 Oct	18822043
Construction of simplified models to simulate estrogenic disruptions by esters of 4-hydroxy benzoic acid (parabens).	2008 Sep	18602735
Underarm antiperspirants/deodorants and breast cancer.	2009	20030880
Maternal isobutyl-paraben exposure decreases the plasma corticosterone level in dams and sensitivity to estrogen in female offspring rats.	2009 Aug	19721353
Parabens in male infertility-is there a mitochondrial connection?	2009 Jan	19007877
Evaluation of estrogenic activity of parabens and their chlorinated derivatives by using the yeast two-hybrid assay and the enzyme-linked immunosorbent assay.	2009 Jan	18717622
Removal of estrogenic activity of iso-butylparaben and n-butylparaben by laccase in the presence of 1-hydroxybenzotriazole.	2009 Jul	19109757
[Determination of six p-hydroxybenzoates in fruits and jams using solid-phase extraction-high performance liquid chromatography].	2009 Nov	20352935
An evaluation of estrogenic activity of parabens using uterine calbindin-d9k gene in an immature rat model.	2009 Nov	19654335
Maternal isobutyl-paraben exposure alters anxiety and passive avoidance test performance in adult male rats.	2009 Oct	19560493
Maternal exposure to isobutyl-paraben impairs social recognition in adult female rats.	2010	21030791
In vitro study of Organization for Economic Co-operation and Development (OECD) endocrine disruptor screening and testing methods- establishment of a recombinant rat androgen receptor (rrAR) binding assay.	2010 Apr	20371976
Mixture effects of endocrine disrupting compounds in vitro.	2010 Apr	20132345
Validation of an in vitro screening test for predicting the tumor promoting potential of chemicals based on gene expression.	2010 Apr	20025956
Potential estrogenic effect(s) of parabens at the prepubertal stage of a postnatal female rat model.	2010 Jun	20132880
Urinary concentrations of four parabens in the U.S. population: NHANES 2005-2006.	2010 May	20056562
Additional effects of bisphenol A and paraben on the induction of calbindin-D(9K) and progesterone receptor via an estrogen receptor pathway in rat pituitary GH3 cells.	2012 Oct	23211298
Comparative study on transcriptional activity of 17 parabens mediated by estrogen receptor α and β and androgen receptor.	2013 Jul	23567241

Substance Class	Chemical Created by `admin` on `Fri Dec 15 15:13:12 UTC 2023` Edited by `admin` on `Fri Dec 15 15:13:12 UTC 2023`
Record UNII	0QQJ25X58G
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

ISOBUTYLPARABEN

Official Name

English

ISOBUTYL 4-HYDROXYBENZOATE

Systematic Name

English

ISOBUTYLPARABEN [INCI]

Common Name

English

ISOBUTYL PARABEN

Common Name

English

ISOBUTYL P-HYDROXYBENZOATE

Common Name

English

ISOBUTYL PARAHYDROXYBENZOATE

Systematic Name

English

BENZOIC ACID, P-HYDROXY-, ISOBUTYL ESTER

Common Name

English

BENZOIC ACID, 4-HYDROXY-, 2-METHYLPROPYL ESTER

Common Name

English

Classification Tree Code System Code

NCI_THESAURUS

C92608