EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	12L95QD6KV
EPA CompTox	DTXSID40861955

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

12L95QD6KV

EPA CompTox

DTXSID40861955


InChI Key	IFKPLJWIEQBPGG-UHFFFAOYSA-N
Smiles	[Br-].CCC(=O)C(C(C)C[NH+](C)C)(c1ccccc1)c2ccccc2
InChI	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

InChI Key

IFKPLJWIEQBPGG-UHFFFAOYSA-N

Smiles

[Br-].CCC(=O)C(C(C)C[NH+](C)C)(c1ccccc1)c2ccccc2

InChI

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

Property Name	Value
Molecular Formula	C21H27N1O1
Molecular Weight	309.21
AlogP	4.15
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	20.31
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C21H27N1O1

Molecular Weight

309.21

AlogP

4.15

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

20.31

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	466-40-0
NORMAN SUSDAT
FDA SRS	12L95QD6KV

Resources

Reference

CAS NUMBER

466-40-0

NORMAN SUSDAT

FDA SRS

12L95QD6KV

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

ISOMETHADONE

Structure

Physicochemical Descriptors

Cross References