METHYLPARABEN SODIUM

Details

Stereochemistry	ACHIRAL
Molecular Formula	C8H7O3.Na
Molecular Weight	174.1291
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

SMILES

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

InChI

InChIKey=PESXGULMKCKJCC-UHFFFAOYSA-M

InChI=1S/C8H8O3.Na/c1-11-8(10)6-2-4-7(9)5-3-6;/h2-5,9H,1H3;/q;+1/p-1

HIDE SMILES / InChI

Molecular Formula	C8H7O3
Molecular Weight	151.1394
Charge	-1
Count	MOL RATIO 1 MOL RATIO (average)

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

Molecular Formula	Na
Molecular Weight	22.98976928
Charge	1
Count	MOL RATIO 1 MOL RATIO (average)

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

Description

Methylparaben (E number E218) is preservative in the food, cosmetic, and pharmaceutical industries. It is completely absorbed through the skin or after ingestion and and it is hydrolyzed to para-hydroxybenzoic acid, and metabolites are rapidly excreted in the urine. Methylparaben is on the FDA generally regarded as safe list.

Originator

Approval Year

Targets

Primary Target	Pharmacology	Condition	Potency
L-serine transport 2	Inhibitor 8,504
canonical glycolysis 2	Inhibitor 8,504
RNA biosynthetic process 6	Inhibitor 8,504
DNA biosynthetic process 6	Inhibitor 8,504

Conditions

Condition	Modality	Targets	Highest Phase	Product
Psychotic Disorders 2	Inactive ingredient		Approved 8,583	Olanzapine
Unknown 2,596

C_max

Value	Dose	Co-administered	Analyte	Population
57 nM	62.4 mg single, transdermal	PROPYLPARABEN	METHYLPARABEN serum	Homo sapiens

AUC

Value	Dose	Co-administered	Analyte	Population
1.4 μM × h	62.4 mg single, transdermal	PROPYLPARABEN	METHYLPARABEN serum	Homo sapiens

T_1/2

Value	Dose	Co-administered	Analyte	Population
12.2 h	62.4 mg single, transdermal	PROPYLPARABEN	METHYLPARABEN serum	Homo sapiens

Overview

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

OverviewOther

Other Inhibitor	Other Substrate	Other Inducer
CYP2A6 879 CYP2E1 1,060 CYP1A2 2,153 CYP2C19 2,057	UGT1A6 343 UGT1A1 479 UGT1A9 423 UGT2B7 456 UGT2B15 236 UGT1A3 470 UGT1A4 399 UGT1A7 249 UGT1A8 323 UGT1A10 331 UGT2B17 237

Drug as perpetrator

Show entries

Target	Modality	Activity
CYP1A2 2,333	inhibitor 4,027	no [IC50 >10 uM]
CYP2A6 911	inhibitor 4,027	no [IC50 >10 uM]
CYP2C19 2,141	inhibitor 4,027	no [IC50 >10 uM]
CYP2C9 2,497	inhibitor 4,027	no [IC50 >10 uM]
CYP2D6 2,546	inhibitor 4,027	no [IC50 >10 uM]

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Drug as victim

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Target	Modality	Activity
UGT1A3 470	substrate 4,014	likely
UGT1A4 399	substrate 4,014	likely
UGT1A10 331	substrate 4,014	weak
UGT1A7 249	substrate 4,014	weak
UGT1A8 323	substrate 4,014	weak

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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

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Title	Date	PubMed
Electro-hydrodynamic atomization of drug solutions for inhalation purposes.	2001 Dec	11717241
A new application for the Antoine equation in formulation development.	2001 Feb 1	11165092
Analytical control of a pharmaceutical formulation of sodium picosulfate by capillary zone electrophoresis.	2001 Feb 10	11232853
Determination of ethyl-p-hydroxybenzoate in sow pancreatic juice by reversed-phase high-performance liquid chromatography.	2001 Feb 25	11236093
Sustained prediction ability of net analyte preprocessing methods using reduced calibration sets. Theoretical and experimental study involving the spectrophotometric analysis of multicomponent mixtures.	2001 Jul	11478644

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Patents

Sample Use Guides

In Vivo Use Guide

Methylparaben is used as a preservative in the food, cosmetic, and pharmaceutical industries. It is administered orally with food or applied topically with cosmetic products.

Route of Administration: Other

In Vitro Use Guide

The fungistatic activity of methyl parahydroxybenzoate was determined against Candida albicans, Trichophyton rubrum, T. mentagrophytes, Microsporum audouini, Geotrichum asteroides, and Cryptococcus neoformans. Methylparaben was effective at concentrations of 150 to 350 mg/ml.

Substance Class	Chemical
Record UNII	CR6K9C2NHK
Record Status	`Validated (UNII)`
Record Version

Show entries

Name

Type

Language

SODIUM METHYLPARABEN

Preferred Name

English

METHYLPARABEN SODIUM

Official Name

English

SODIUM METHYL PARAHYDROXYBENZOATE

Systematic Name

English

METHYLPARABEN SODIUM [II]

Common Name

English

SODIUM METHYL PARAHYDROXYBENZOATE [EP MONOGRAPH]

Common Name

English

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Classification Tree

Code System

Code

Industrial Aid

NCI_THESAURUS

C92608

EPA PESTICIDE

EPA PESTICIDE CODE

61207

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Code System

Code

Type

Description

USAN

Y-26

PRIMARY

NCI_THESAURUS

C77479

PRIMARY

DAILYMED

CR6K9C2NHK

PRIMARY

DRUG BANK

DBSALT002761

PRIMARY

EPA CompTox

DTXSID1042156

PRIMARY

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Related Record

Type

Details


					A2I8C7HI9T

METHYLPARABEN

PARENT -> SALT/SOLVATE

Amount:


					A2I8C7HI9T

METHYLPARABEN

PARENT -> SALT/SOLVATE

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SMILES

InChI

Originator

Approval Year

Targets

Conditions

Cmax

AUC

T1/2

Overview

OverviewOther

Drug as perpetrator​

Drug as victim

Tox targets

PubMed

Patents

Sample Use Guides

C_max

T_1/2

Drug as perpetrator