ISOMETHADONE

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National Institutes of Health Divider Arrow

NCATS

Details

Stereochemistry	RACEMIC
Molecular Formula	C21H27NO
Molecular Weight	309.4452
Optical Activity	( + / - )
Defined Stereocenters	0 / 1
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of ISOMETHADONE

Structure Search

SMILES

CCC(=O)C(C(C)CN(C)C)(C1=CC=CC=C1)C2=CC=CC=C2

InChI

InChIKey=IFKPLJWIEQBPGG-UHFFFAOYSA-N

InChI=1S/C21H27NO/c1-5-20(23)21(17(2)16-22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3

HIDE SMILES / InChI

Molecular Formula	C21H27NO
Molecular Weight	309.4452
Charge	0
Count

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

Description
Sources: https://www.drugfuture.com/chemdata/isomethadone.html | https://www.deadiversion.usdoj.gov/fed_regs/quotas/2014/fr0825.htm

ISOMETHADONE HYDROBROMIDE, DL- is a hydrobromide salt of isomethadone, a synthetic opioid analgesic. This is a controlled substance in the US.

Approval Year

PubMed

PubMed

Title	Date	PubMed
Stereochemical basis for a unified structure activity theory of aromatic and heterocyclic rings in selected opioids and opioid peptides.	2010-02-18	20212915

Patents

Patents

Substance Class	Chemical Created by `admin` on `Wed Apr 02 09:52:31 GMT 2025` Edited by `admin` on `Wed Apr 02 09:52:31 GMT 2025`
Record UNII	12L95QD6KV
Record Status	`Validated (UNII)`
Record Version

Download

Name

Type

Language

IDS-NI-001

Preferred Name

English

ISOMETHADONE

Official Name

English

3-HEXANONE, 6-(DIMETHYLAMINO)-5-METHYL-4,4-DIPHENYL-

Systematic Name

English

ISOAMIDONE

Common Name

English

ISOMETHADONE II

Common Name

English

WIN-1783

Code

English

6-DIMETHYLAMINO-5-METHYL-4,4-DIPHENYL-3-HEXANONE

Systematic Name

English

LEVOMETHADONE HYDROCHLORIDE IMPURITY D [EP IMPURITY]

Common Name

English

WIN 1783

Code

English

ISADANONE

Common Name

English

METHADONE HYDROCHLORIDE IMPURITY D [EP IMPURITY]

Common Name

English

ISOMETHADONE DL-FORM [MI]

Common Name

English

ISOMETHADONE [MI]

Common Name

English

isomethadone [INN]

Common Name

English

Isomethadone [WHO-DD]

Common Name

English

Classification Tree Code System Code

DEA NO.

9226

Created by admin on Wed Apr 02 09:52:31 GMT 2025 , Edited by admin on Wed Apr 02 09:52:31 GMT 2025

NCI_THESAURUS

C67413

Created by admin on Wed Apr 02 09:52:31 GMT 2025 , Edited by admin on Wed Apr 02 09:52:31 GMT 2025

Code System Code Type Description

DRUG CENTRAL

1495

Created by admin on Wed Apr 02 09:52:31 GMT 2025 , Edited by admin on Wed Apr 02 09:52:31 GMT 2025

PRIMARY

INN

4199

Created by admin on Wed Apr 02 09:52:31 GMT 2025 , Edited by admin on Wed Apr 02 09:52:31 GMT 2025

PRIMARY

MERCK INDEX

m6500

Created by admin on Wed Apr 02 09:52:31 GMT 2025 , Edited by admin on Wed Apr 02 09:52:31 GMT 2025

PRIMARY

Merck Index

CAS

1071551-19-3

Created by admin on Wed Apr 02 09:52:31 GMT 2025 , Edited by admin on Wed Apr 02 09:52:31 GMT 2025

SUPERSEDED

FDA UNII

12L95QD6KV

Created by admin on Wed Apr 02 09:52:31 GMT 2025 , Edited by admin on Wed Apr 02 09:52:31 GMT 2025

PRIMARY

CAS

466-40-0

Created by admin on Wed Apr 02 09:52:31 GMT 2025 , Edited by admin on Wed Apr 02 09:52:31 GMT 2025

PRIMARY

PUBCHEM

10072

Created by admin on Wed Apr 02 09:52:31 GMT 2025 , Edited by admin on Wed Apr 02 09:52:31 GMT 2025

PRIMARY

SMS_ID

100000082831

Created by admin on Wed Apr 02 09:52:31 GMT 2025 , Edited by admin on Wed Apr 02 09:52:31 GMT 2025

PRIMARY

NCI_THESAURUS

C76085

Created by admin on Wed Apr 02 09:52:31 GMT 2025 , Edited by admin on Wed Apr 02 09:52:31 GMT 2025

PRIMARY

EPA CompTox

DTXSID40861955

Created by admin on Wed Apr 02 09:52:31 GMT 2025 , Edited by admin on Wed Apr 02 09:52:31 GMT 2025

PRIMARY

EVMPD

SUB08323MIG

Created by admin on Wed Apr 02 09:52:31 GMT 2025 , Edited by admin on Wed Apr 02 09:52:31 GMT 2025

PRIMARY

WIKIPEDIA

ISOMETHADONE

Created by admin on Wed Apr 02 09:52:31 GMT 2025 , Edited by admin on Wed Apr 02 09:52:31 GMT 2025

PRIMARY

ChEMBL

CHEMBL2107418

Created by admin on Wed Apr 02 09:52:31 GMT 2025 , Edited by admin on Wed Apr 02 09:52:31 GMT 2025

PRIMARY

CAS

116836-09-0

Created by admin on Wed Apr 02 09:52:31 GMT 2025 , Edited by admin on Wed Apr 02 09:52:31 GMT 2025

SUPERSEDED

MESH

C008191

Created by admin on Wed Apr 02 09:52:31 GMT 2025 , Edited by admin on Wed Apr 02 09:52:31 GMT 2025

PRIMARY

Related Record Type Details


					O94Q4TV4F2

ISOMETHADONE HYDROCHLORIDE

SALT/SOLVATE -> PARENT

Comments:

APPROXIMATE PURE ANHYDROUS DRUG CONTENT (IN PERCENT)

Amount:


					W8PU00YDDB

ISOMETHADONE HYDROBROMIDE

SALT/SOLVATE -> PARENT

Comments:

APPROXIMATE PURE ANHYDROUS DRUG CONTENT (IN PERCENT)

Amount:

Related Record Type Details


					V57LC776C0

LEVOMETHADONE HYDROCHLORIDE

PARENT -> IMPURITY

Interaction Type:

CHROMATOGRAPHIC PURITY (HPLC/UV)

Qualification:

EP

229809935B

METHADONE HYDROCHLORIDE

PARENT -> IMPURITY

Related Record Type Details


					12L95QD6KV

ACTIVE MOIETY