SODIUM 3,4-DIMETHYLPHENYLGLYOXYLATE

US Previously Marketed

Details

Stereochemistry	ACHIRAL
Molecular Formula	C10H9O3.Na
Molecular Weight	200.1664
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of SODIUM 3,4-DIMETHYLPHENYLGLYOXYLATE

Structure Search

SMILES

[Na+].CC1=CC=C(C=C1C)C(=O)C([O-])=O

InChI

InChIKey=NONMFFAJXFTYER-UHFFFAOYSA-M

InChI=1S/C10H10O3.Na/c1-6-3-4-8(5-7(6)2)9(11)10(12)13;/h3-5H,1-2H3,(H,12,13);/q;+1/p-1

HIDE SMILES / InChI

Molecular Formula	Na
Molecular Weight	22.98976928
Charge	1
Count

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

Molecular Formula	C10H9O3
Molecular Weight	177.1767
Charge	-1
Count

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

Description
Sources: https://books.google.ru/books?id=1I3LBQAAQBAJ&pg=PA124&lpg=PA124&dq=SODIUM+3,4-DIMETHYLPHENYLGLYOXYLATE retrieved from Handbook of Pharmaceutical Manufacturing Formulations: Over-the-Counter Products By Sarfaraz K. Niazi, p.124 | http://www.google.nl/patents/US4822600

Sodium 3,4-dimethylphenylglyoxylate is a topical analgesic, sunscreen ingredient, UV-B absorber, FDA approved.

Approval Year

Conditions

Condition	Modality	Targets	Highest Phase	Product
Sunburn 84 Sources: http://www.patentsencyclopedia.com/app/20100047185 http://documentslide.com/download/link/sunscreens-and-photocarcinogenesis-an-objective-assessment	Preventing		Approved 8583	Unknown Approved Use Unknown
Unknown 2596

Overview

CYP3A4	CYP2C9	CYP2D6	hERG
inhibitor 2252	inhibitor 2438	inhibitor 2507	inhibitor 2217

OverviewOther

Other Inhibitor	Other Substrate	Other Inducer
CYP1A2 2153 CYP2C19 2057

Drug as perpetrator

Target	Modality	Activity
CYP2D6 2546	inhibitor 4027 Sources: https://pubchem.ncbi.nlm.nih.gov/compound/23664290#section=BioAssay-Results Page: 3.0	inconclusive [IC50 15.4871 uM]
CYP2C19 2141	inhibitor 4027 Sources: https://pubchem.ncbi.nlm.nih.gov/compound/23664290#section=BioAssay-Results Page: 59.0	no
CYP2C9 2497	inhibitor 4027 Sources: https://pubchem.ncbi.nlm.nih.gov/compound/23664290#section=BioAssay-Results Page: 54.0	no
CYP3A4 2633	inhibitor 4027 Sources: https://pubchem.ncbi.nlm.nih.gov/compound/23664290#section=BioAssay-Results Page: 3.0	yes [IC50 10.964 uM]
CYP1A2 2333	inhibitor 4027 Sources: https://pubchem.ncbi.nlm.nih.gov/compound/23664290#section=BioAssay-Results Page: 4.0	yes [IC50 30.9008 uM]

Tox targets

Target	Modality	Activity	Metabolite	Clinical evidence
hERG 2263	inhibitor 2237 Sources: https://pubchem.ncbi.nlm.nih.gov/compound/23664290#section=BioAssay-Results Page: 58.0

Sourcing

Vendor/Aggregator	ID	URL
Ambinter	Amb17233390	http://www.ambinter.com/reference/17233390
Aurora Fine Chemicals LLC	A02.247.700	http://online.aurorafinechemicals.com/info?ID=A02.247.700
Chemieliva Pharmaceutical Co., Ltd	PBCM0529884
Chemspace	CSC012186530
eMolecules	46105959
Enamine	BBV-39777798
Enamine	EN300-1852512
Fluorochem	396906
Oakwood	396906	http://www.oakwoodchemical.com/ProductsList.aspx?CategoryID=-2&txtSearch=156962&ExtHyperLink=1
Rieke Metals	NV04032	http://riekemetals.com/products-services/catnum/NV04032
ZINC	ZINC000038386902	http://zinc15.docking.org/substances/ZINC000038386902

Patents

Sample Use Guides

In Vivo Use Guide

Unknown

Route of Administration: Unknown

In Vitro Use Guide

Unknown

Substance Class	Chemical Created by `admin` on `Mon Mar 31 18:18:40 GMT 2025` Edited by `admin` on `Mon Mar 31 18:18:40 GMT 2025`
Record UNII	25K35WQ32Q
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

SODIUM 3,4-DIMETHYLPHENYLGLYOXYLATE

Systematic Name

English

BENZENEACETIC ACID, 3,4-DIMETHYL-.ALPHA.-OXO-, SODIUM SALT

Preferred Name

English

SODIUM 3,4-DIMETHYLPHENYL-GLYOXYLATE

Systematic Name

English

BENZENEACETIC ACID, 3,4-DIMETHYL-.ALPHA.-OXO-, SODIUM SALT (1:1)

Common Name

English

Classification Tree Code System Code

NCI_THESAURUS

C851