RO-41-0960

Details

Stereochemistry	ACHIRAL
Molecular Formula	C13H8FNO5
Molecular Weight	277.2047
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

OC1=C(O)C(=CC(=C1)C(=O)C2=CC=CC=C2F)[N+]([O-])=O

InChI

InChIKey=RQPAUNZYTYHKHA-UHFFFAOYSA-N

InChI=1S/C13H8FNO5/c14-9-4-2-1-3-8(9)12(17)7-5-10(15(19)20)13(18)11(16)6-7/h1-6,16,18H

HIDE SMILES / InChI

Molecular Formula	C13H8FNO5
Molecular Weight	277.2047
Charge	0
Count

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

Approval Year

Targets

Primary Target	Pharmacology	Condition	Potency
Catechol O-methyltransferase 21 Target ID: CHEMBL2023 Sources: https://www.ncbi.nlm.nih.gov/pubmed/9499160	Inhibitor 8297		5.0 nM [IC50]

Substance Class	Chemical Created by `admin` on `Sat Dec 16 15:32:10 GMT 2023` Edited by `admin` on `Sat Dec 16 15:32:10 GMT 2023`
Record UNII	SXV6U29ZOI
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

RO-41-0960

Code

English

(3,4-DIHYDROXY-5-NITROPHENYL)(2-FLUOROPHENYL)METHANONE

Systematic Name

English

OR-1139

Code

English

METHANONE, (3,4-DIHYDROXY-5-NITROPHENYL)(2-FLUOROPHENYL)-

Systematic Name

English

Code System Code Type Description

PUBCHEM

3495594

Created by admin on Sat Dec 16 15:32:10 GMT 2023 , Edited by admin on Sat Dec 16 15:32:10 GMT 2023

PRIMARY

EPA CompTox

DTXSID20154812

Created by admin on Sat Dec 16 15:32:10 GMT 2023 , Edited by admin on Sat Dec 16 15:32:10 GMT 2023

PRIMARY

FDA UNII

SXV6U29ZOI

Created by admin on Sat Dec 16 15:32:10 GMT 2023 , Edited by admin on Sat Dec 16 15:32:10 GMT 2023

PRIMARY

CAS

125628-97-9

Created by admin on Sat Dec 16 15:32:10 GMT 2023 , Edited by admin on Sat Dec 16 15:32:10 GMT 2023

PRIMARY

Related Record Type Details


					FHC72CHR89

RO-41-0960, F-18

LABELED -> NON-LABELED