NISBUTEROL

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NCATS

Details

Stereochemistry	RACEMIC
Molecular Formula	C22H27NO6
Molecular Weight	401.4529
Optical Activity	( + / - )
Defined Stereocenters	0 / 1
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of NISBUTEROL

Structure Search

SMILES

COC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2OC(C)=O)C(O)CNC(C)(C)C

InChI

InChIKey=IILMJISVYWUZAB-UHFFFAOYSA-N

InChI=1S/C22H27NO6/c1-14(24)28-20-12-16(18(25)13-23-22(2,3)4)8-11-19(20)29-21(26)15-6-9-17(27-5)10-7-15/h6-12,18,23,25H,13H2,1-5H3

HIDE SMILES / InChI

Molecular Formula	C22H27NO6
Molecular Weight	401.4529
Charge	0
Count

Stereochemistry	RACEMIC
Additional Stereochemistry	No
Defined Stereocenters	0 / 1
E/Z Centers	0
Optical Activity	( + / - )

Description
Sources: https://books.google.ru/books?id=0vXTBwAAQBAJ&pg=PA876&dq=NISBUTEROL retrieved from The Dictionary of Drugs: Chemical Data. Chemical Data, Structures and Bibliographies. Editors: Elks, J. (Ed.), p.876 | https://www.genome.jp/dbget-bin/www_bget?dr:D05171 | https://apps.who.int/iris/bitstream/handle/10665/275695/WHO-EMP-RHT-TSN-2018.1-eng.pdf?sequence=1&isAllowed=y

Nisbuterol, a nicotinic acid ester, is a bronchodilator.

Approval Year

Substance Class	Chemical Created by `admin` on `Mon Mar 31 18:25:25 GMT 2025` Edited by `admin` on `Mon Mar 31 18:25:25 GMT 2025`
Record UNII	NKL13V61JH
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

(±)-.ALPHA.-((TERT-BUTYLAMINO)METHYL)-3,4-DIHYDROXYBENZYL ALCOHOL 3-ACETATE 4-P-ANISATE

Preferred Name

English

NISBUTEROL

Official Name

English

nisbuterol [INN]

Common Name

English

BENZOIC ACID, 4-METHOXY-, 2-(ACETYLOXY)-4-(2-((1,1-DIMETHYLETHYL)AMINO)-1-HYDROXYETHYL)PHENYL ESTER,(±)-

Common Name

English

BENZOIC ACID, 4-METHOXY-, 2-(ACETYLOXY)-4-(2-((1,1-DIMETHYLETHYL)AMINO)-1-HYDROXYETHYL)PHENYL ESTER

Systematic Name

English

Classification Tree Code System Code

NCI_THESAURUS

C319

Created by admin on Mon Mar 31 18:25:25 GMT 2025 , Edited by admin on Mon Mar 31 18:25:25 GMT 2025

Code System Code Type Description

EVMPD

SUB09305MIG

Created by admin on Mon Mar 31 18:25:25 GMT 2025 , Edited by admin on Mon Mar 31 18:25:25 GMT 2025

PRIMARY

CAS

60734-87-4

Created by admin on Mon Mar 31 18:25:25 GMT 2025 , Edited by admin on Mon Mar 31 18:25:25 GMT 2025

SUPERSEDED

CAS

57540-78-0

Created by admin on Mon Mar 31 18:25:25 GMT 2025 , Edited by admin on Mon Mar 31 18:25:25 GMT 2025

PRIMARY

INN

4333

Created by admin on Mon Mar 31 18:25:25 GMT 2025 , Edited by admin on Mon Mar 31 18:25:25 GMT 2025

PRIMARY

PUBCHEM

3047793

Created by admin on Mon Mar 31 18:25:25 GMT 2025 , Edited by admin on Mon Mar 31 18:25:25 GMT 2025

PRIMARY

ChEMBL

CHEMBL2111023

Created by admin on Mon Mar 31 18:25:25 GMT 2025 , Edited by admin on Mon Mar 31 18:25:25 GMT 2025

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NCI_THESAURUS

C90819

Created by admin on Mon Mar 31 18:25:25 GMT 2025 , Edited by admin on Mon Mar 31 18:25:25 GMT 2025

PRIMARY

SMS_ID

100000083908

Created by admin on Mon Mar 31 18:25:25 GMT 2025 , Edited by admin on Mon Mar 31 18:25:25 GMT 2025

PRIMARY

EPA CompTox

DTXSID30976209

Created by admin on Mon Mar 31 18:25:25 GMT 2025 , Edited by admin on Mon Mar 31 18:25:25 GMT 2025

PRIMARY

FDA UNII

NKL13V61JH

Created by admin on Mon Mar 31 18:25:25 GMT 2025 , Edited by admin on Mon Mar 31 18:25:25 GMT 2025

PRIMARY

Related Record Type Details


					4ZSF6GBG5S

NISBUTEROL MESYLATE

SALT/SOLVATE -> PARENT

Related Record Type Details


					NKL13V61JH

ACTIVE MOIETY