EcoDrugPlus


Synonyms	Acscn-9618 Amidol Bimethadol Dimepheptanol IDS-ND-012 Methadol NIH 2933 NIH-2933 Pangerin Racemethadol
Status
Molecule Category	Free-form
UNII	NNB4I01PA7
EPA CompTox	DTXSID40110031


InChI Key	QIRAYNIFEOXSPW-UHFFFAOYSA-N
Smiles	CCC(O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1
InChI	InChI=1S/C21H29NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17,20,23H,5,16H2,1-4H3

Property Name	Value
Molecular Formula	C21H29NO
Molecular Weight	311.47
AlogP	4.08
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	23.47
Molecular species	BASE
Aromatic Rings	2.0
Heavy Atoms	23.0

Resources	Reference
ChEBI	135332
ChEMBL	CHEMBL368591
DrugCentral	3730
FDA SRS	NNB4I01PA7
PubChem	28397
SureChEMBL	SCHEMBL25787

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

DIMEPHEPTANOL

Structure

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