Diflunisal phenolic glucuronide

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C19H16F2O9
Molecular Weight	426.3217
Optical Activity	UNSPECIFIED
Defined Stereocenters	5 / 5
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of Diflunisal phenolic glucuronide

Structure Search

SMILES

O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(C=C2C(O)=O)C3=CC=C(F)C=C3F)O[C@@H]([C@H]1O)C(O)=O

InChI

InChIKey=RBZXVQOCMCPTHC-KSPMYQCISA-N

InChI=1S/C19H16F2O9/c20-8-2-3-9(11(21)6-8)7-1-4-12(10(5-7)17(25)26)29-19-15(24)13(22)14(23)16(30-19)18(27)28/h1-6,13-16,19,22-24H,(H,25,26)(H,27,28)/t13-,14-,15+,16-,19+/m0/s1

HIDE SMILES / InChI

Molecular Formula	C19H16F2O9
Molecular Weight	426.3217
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	5 / 5
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Wed Apr 02 17:47:35 GMT 2025` Edited by `admin` on `Wed Apr 02 17:47:35 GMT 2025`
Record UNII	TM7ER6B6CQ
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

Diflunisal phenolic glucuronide

Common Name

English

Diflunisal 1-O-?-D-glucuronate

Preferred Name

English

(2S,3S,4S,5R,6S)-6-({2',4'-difluoro-[1,1'-biphenyl]-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Systematic Name

English

Diflunisal glucuronide ether

Common Name

English

3-Carboxy-2?,4?-difluoro[1,1?-biphenyl]-4-yl ?-D-glucopyranosiduronic acid

Systematic Name

English

?-D-Glucopyranosiduronic acid, 3-carboxy-2?,4?-difluoro[1,1?-biphenyl]-4-yl

Systematic Name

English

Code System Code Type Description

CAS

58446-29-0

Created by admin on Wed Apr 02 17:47:35 GMT 2025 , Edited by admin on Wed Apr 02 17:47:35 GMT 2025

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PUBCHEM

3080852

Created by admin on Wed Apr 02 17:47:35 GMT 2025 , Edited by admin on Wed Apr 02 17:47:35 GMT 2025

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EPA CompTox

DTXSID50207143

Created by admin on Wed Apr 02 17:47:35 GMT 2025 , Edited by admin on Wed Apr 02 17:47:35 GMT 2025

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FDA UNII

TM7ER6B6CQ

Created by admin on Wed Apr 02 17:47:35 GMT 2025 , Edited by admin on Wed Apr 02 17:47:35 GMT 2025

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