EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	KR2L2A68XL
EPA CompTox	DTXSID6057748

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

KR2L2A68XL

EPA CompTox

DTXSID6057748


InChI Key	WCJFBSYALHQBSK-UHFFFAOYSA-N
Smiles	CCC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1
InChI	InChI=1S/C20H25NO/c1-4-19(22)20(15-16-21(2)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14H,4,15-16H2,1-3H3

InChI Key

WCJFBSYALHQBSK-UHFFFAOYSA-N

Smiles

CCC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1

InChI

InChI=1S/C20H25NO/c1-4-19(22)20(15-16-21(2)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14H,4,15-16H2,1-3H3

Property Name	Value
Molecular Formula	C20H25N1O1
Molecular Weight	295.19
AlogP	3.9
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	20.31
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C20H25N1O1

Molecular Weight

295.19

AlogP

3.9

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

20.31

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	467-85-6
NORMAN SUSDAT
FDA SRS	KR2L2A68XL
PubChem	10090
ChemSpider	9687.0

Resources

Reference

CAS NUMBER

467-85-6

NORMAN SUSDAT

FDA SRS

KR2L2A68XL

PubChem

10090

ChemSpider

9687.0

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

NORMETHADONE

Structure

Physicochemical Descriptors

Cross References