EcoDrugPlus


Synonyms	Phencynonate hydrochloride
Status
Molecule Category	Salt-form
UNII	54F576E38V

Synonyms

Phencynonate hydrochloride

Status

Molecule Category

Salt-form

UNII

54F576E38V


InChI Key	AUKYHFFECJXLHI-UHFFFAOYSA-N
Smiles	CN1CC2CCCC(C1)C2OC(=O)C(O)(c1ccccc1)C1CCCC1.Cl
InChI	InChI=1S/C22H31NO3.ClH/c1-23-14-16-8-7-9-17(15-23)20(16)26-21(24)22(25,19-12-5-6-13-19)18-10-3-2-4-11-18;/h2-4,10-11,16-17,19-20,25H,5-9,12-15H2,1H3;1H

InChI Key

AUKYHFFECJXLHI-UHFFFAOYSA-N

Smiles

CN1CC2CCCC(C1)C2OC(=O)C(O)(c1ccccc1)C1CCCC1.Cl

InChI

InChI=1S/C22H31NO3.ClH/c1-23-14-16-8-7-9-17(15-23)20(16)26-21(24)22(25,19-12-5-6-13-19)18-10-3-2-4-11-18;/h2-4,10-11,16-17,19-20,25H,5-9,12-15H2,1H3;1H

Property Name	Value
Molecular Formula	C22H32ClNO3
Molecular Weight	393.96
AlogP	3.34
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	49.77
Molecular species	BASE
Aromatic Rings	1.0
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C22H32ClNO3

Molecular Weight

393.96

AlogP

3.34

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

49.77

Molecular species

BASE

Aromatic Rings

1.0

Heavy Atoms

26.0

Resources	Reference
ChEMBL	CHEMBL4297319
FDA SRS	54F576E38V
PubChem	9821969
SureChEMBL	SCHEMBL7093102

Resources

Reference

ChEMBL

FDA SRS

PubChem

SureChEMBL

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...

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Last update: Monday, 3 November 2025

PHENCYNONATE HYDROCHLORIDE

Structure

Physicochemical Descriptors

Cross References