SODIUM ISOBUTYLPARABEN

Details

Stereochemistry	ACHIRAL
Molecular Formula	C11H13O3.Na
Molecular Weight	216.2089
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

SMILES

[Na+].CC(C)COC(=O)C1=CC=C([O-])C=C1

InChI

InChIKey=HLDPLHCMNIULPL-UHFFFAOYSA-M

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

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Approval Year

Conditions

Conditions

Condition	Modality	Targets	Highest Phase	Product
Depression 240	Inactive ingredient		Approved 8,583	surmontil

Overview

CYP3A4	CYP2C9	CYP2D6	hERG
inhibitor 2,252	inhibitor 2,438	inhibitor 2,507	inhibitor 2,217

OverviewOther

Other Inhibitor	Other Substrate	Other Inducer
CYP1A2 2,153 rCYP2C 4 CYP2C19 2,057 rCYP2E1 4 rCYP3A 6 rCYP1A1 4 rCYP1A2 5 CYP19A1 429 rCYP2B 4	Human Liver S9 2 UGT 219 SULT 12 CES1 45 CES2 33	CYP1A1 151

Drug as perpetrator

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Target	Modality	Activity
CYP19A1 430	inhibitor 4,027	inconclusive [IC50 5.0406 uM]
CYP2D6 2,546	inhibitor 4,027	inconclusive [IC50 70.922 uM]
CYP19A1 430	activator 342	no [EC50 4.8508 uM]
CYP3A4 2,633	inhibitor 4,027	no
rCYP2E1 6	inhibitor 4,027	yes [IC50 10.1 uM]

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Drug as victim

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Target	Modality	Activity
Human Liver S9 2	substrate 4,014	yes [Km 32.6 uM]
CES1 45	substrate 4,014	yes
CES2 33	substrate 4,014	yes
SULT 12	substrate 4,014	yes
UGT 219	substrate 4,014	yes

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Tox targets

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Target	Modality	Activity	Metabolite	Clinical evidence
hERG 2,263	inhibitor 2,237

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PubMed

PubMed

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Title	Date	PubMed
Oestrogenic activity of benzylparaben.	2003 Jan-Feb	12518336
Prediction of estrogen receptor agonists and characterization of associated molecular descriptors by statistical learning methods.	2006 Nov	16497524
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
Maternal isobutyl-paraben exposure decreases the plasma corticosterone level in dams and sensitivity to estrogen in female offspring rats.	2009 Aug	19721353

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Name

Type

Language

SODIUM ISOBUTYLPARABEN

Official Name

English

BENZOIC ACID, 4-HYDROXY-, 2-METHYLPROPYL ESTER, SODIUM SALT (1:1)

Preferred Name

English

SODIUM ISOBUTYL 4-OXIDOBENZOATE

Systematic Name

English

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Code System

Code

Type

Description

PUBCHEM

23662515

PRIMARY

CAS

84930-15-4

PRIMARY

FDA UNII

9687QN0ZSY

PRIMARY

EPA CompTox

DTXSID20233974

PRIMARY

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SUBSTANCE RECORD


					9687QN0ZSY

SODIUM ISOBUTYLPARABEN

SMILES

InChI

Approval Year

Conditions

Overview

OverviewOther

Drug as perpetrator​

Drug as victim

Tox targets

PubMed

Drug as perpetrator