U.S. Department of Health & Human Services Divider Arrow 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

SMILES

COC1=CC(=CC(=C1O)[N+]([O-])=O)C(=O)C2=CC=C(C)C=C2

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 Fri Dec 15 17:56:14 GMT 2023
Edited
by admin
on Fri Dec 15 17:56:14 GMT 2023
Record UNII
F90Q84HN93
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
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
RO 40-7591
Code 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 Fri Dec 15 17:56:14 GMT 2023 , Edited by admin on Fri Dec 15 17:56:14 GMT 2023
PRIMARY
CAS
134612-80-9
Created by admin on Fri Dec 15 17:56:14 GMT 2023 , Edited by admin on Fri Dec 15 17:56:14 GMT 2023
PRIMARY
RS_ITEM_NUM
1670229
Created by admin on Fri Dec 15 17:56:14 GMT 2023 , Edited by admin on Fri Dec 15 17:56:14 GMT 2023
PRIMARY
FDA UNII
F90Q84HN93
Created by admin on Fri Dec 15 17:56:14 GMT 2023 , Edited by admin on Fri Dec 15 17:56:14 GMT 2023
PRIMARY
EPA CompTox
DTXSID30158826
Created by admin on Fri Dec 15 17:56:14 GMT 2023 , Edited by admin on Fri Dec 15 17:56:14 GMT 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE INACTIVE
Related Record Type Details
PARENT -> IMPURITY
CHROMATOGRAPHIC PURITY (HPLC/UV)
USP