Diclofenac 2,5-Quinone Imine

Details

Stereochemistry	ACHIRAL
Molecular Formula	C14H9Cl2NO3
Molecular Weight	310.132
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	1
Charge	0

SHOW SMILES / InChI

Structure of Diclofenac 2,5-Quinone Imine

SMILES

OC(=O)CC1=CC(=O)C=C\C1=N/C2=C(Cl)C=CC=C2Cl

InChI

InChIKey=GTSUHSLLLCOPRM-SFQUDFHCSA-N

InChI=1S/C14H9Cl2NO3/c15-10-2-1-3-11(16)14(10)17-12-5-4-9(18)6-8(12)7-13(19)20/h1-6H,7H2,(H,19,20)/b17-12+

HIDE SMILES / InChI

Molecular Formula	C14H9Cl2NO3
Molecular Weight	310.132
Charge	0
Count	MOL RATIO 1 MOL RATIO (average)

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	1
Optical Activity	NONE

Approval Year

Substance Class	Chemical
Record UNII	FP88H4UEQ3
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

Diclofenac 2,5-Quinone Imine

Common Name

English

(6E)-6-[(2,6-Dichlorophenyl)imino]-3-oxo-1,4-cyclohexadiene-1-acetic acid

Preferred Name

English

1,4-Cyclohexadiene-1-acetic acid, 6-[(2,6-dichlorophenyl)imino]-3-oxo-

Systematic Name

English

1,4-Cyclohexadiene-1-acetic acid, 6-[(2,6-dichlorophenyl)imino]-3-oxo-, (6E)-

Systematic Name

English

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Code System

Code

Type

Description

CAS

221555-69-7

NON-SPECIFIC STEREOCHEMISTRY

CAS

1254576-93-6

PRIMARY

FDA UNII

FP88H4UEQ3

PRIMARY

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Related Record

Type

Details


					144O8QL0L1

DICLOFENAC

PARENT -> METABOLITE TOXIC

Comments:

Bioactivation of DF via 5-hydroxylation might be toxicologically more important than that via 40-hydroxylation, based on the fact that 5-OH-DF and DF-2,5-QI appeared to stimulate immune reactions. Not isolated but inferred from GSH reaction.

Interaction Type:

MINOR

Amount:

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