3-O-METHYLTOLCAPONE

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National Institutes of Health Divider Arrow

NCATS

Details

Stereochemistry	ACHIRAL
Molecular Formula	C15H13NO5
Molecular Weight	287.2674
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of 3-O-METHYLTOLCAPONE

Structure Search

SMILES

COC1=C(O)C(=CC(=C1)C(=O)C2=CC=C(C)C=C2)[N+]([O-])=O

InChI

InChIKey=VCNSNEJUGBEWTA-UHFFFAOYSA-N

InChI=1S/C15H13NO5/c1-9-3-5-10(6-4-9)14(17)11-7-12(16(19)20)15(18)13(8-11)21-2/h3-8,18H,1-2H3

HIDE SMILES / InChI

Molecular Formula	C15H13NO5
Molecular Weight	287.2674
Charge	0
Count

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

Approval Year

Substance Class	Chemical Created by `admin` on `Mon Mar 31 18:57:14 GMT 2025` Edited by `admin` on `Mon Mar 31 18:57:14 GMT 2025`
Record UNII	F90Q84HN93
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

RO 40-7591

Preferred Name

English

3-O-METHYLTOLCAPONE

Common Name

English

4-HYDROXY-3-METHOXY-4'-METHYL-5-NITROBENZOPHENONE

Systematic Name

English

3-METHOXYTOLCAPONE

Common Name

English

METHYLTOLCAPONE, 3-O-

Common Name

English

TOLCAPONE RELATED COMPOUND B [USP IMPURITY]

Common Name

English

METHANONE, (4-HYDROXY-3-METHOXY-5-NITROPHENYL)(4-METHYLPHENYL)-

Systematic Name

English

TOLCAPONE RELATED COMPOUND B [USP-RS]

Common Name

English

Code System Code Type Description

PUBCHEM

126117

Created by admin on Mon Mar 31 18:57:14 GMT 2025 , Edited by admin on Mon Mar 31 18:57:14 GMT 2025

PRIMARY

CAS

134612-80-9

Created by admin on Mon Mar 31 18:57:14 GMT 2025 , Edited by admin on Mon Mar 31 18:57:14 GMT 2025

PRIMARY

RS_ITEM_NUM

1670229

Created by admin on Mon Mar 31 18:57:14 GMT 2025 , Edited by admin on Mon Mar 31 18:57:14 GMT 2025

PRIMARY

FDA UNII

F90Q84HN93

Created by admin on Mon Mar 31 18:57:14 GMT 2025 , Edited by admin on Mon Mar 31 18:57:14 GMT 2025

PRIMARY

EPA CompTox

DTXSID30158826

Created by admin on Mon Mar 31 18:57:14 GMT 2025 , Edited by admin on Mon Mar 31 18:57:14 GMT 2025

PRIMARY

Related Record Type Details


					CIF6334OLY

TOLCAPONE

PARENT -> METABOLITE INACTIVE

Related Record Type Details


					CIF6334OLY

TOLCAPONE

PARENT -> IMPURITY

Interaction Type:

CHROMATOGRAPHIC PURITY (HPLC/UV)

Qualification:

USP

Amount: