EcoDrugPlus


Synonyms	Oxyphenonium Oxyphenonium cation Oxyphenonium ion
Status
Molecule Category	Free-form
ATC	A03AB03
UNII	D2G5508Y7I
EPA CompTox	DTXSID8048571


InChI Key	GFRUPHOKLBPHTQ-UHFFFAOYSA-N
Smiles	CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1
InChI	InChI=1S/C21H34NO3/c1-4-22(3,5-2)16-17-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6,8-9,12-13,19,24H,4-5,7,10-11,14-17H2,1-3H3/q+1

Property Name	Value
Molecular Formula	C21H34NO3+
Molecular Weight	348.51
AlogP	3.48
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	46.53
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	25.0

Resources	Reference
ChEBI	94329
ChEMBL	CHEMBL1201286
DrugBank	DB00219
DrugCentral	2039
FDA SRS	D2G5508Y7I
Human Metabolome Database	HMDB0014364
Guide to Pharmacology	7257
PharmGKB	PA164752252
PubChem	5749
SureChEMBL	SCHEMBL250614

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

OXYPHENONIUM

Structure

Physicochemical Descriptors

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