EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1K2ACH4U3R

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1K2ACH4U3R


InChI Key	JNDJPKHYZWRRIS-UHFFFAOYSA-N
Smiles	[H+].[Cl-].CC(C)NCC(O)COc1ccc(OCCOCC2CC2)cc1
InChI	InChI=1S/C18H29NO4/c1-14(2)19-11-16(20)13-23-18-7-5-17(6-8-18)22-10-9-21-12-15-3-4-15/h5-8,14-16,19-20H,3-4,9-13H2,1-2H3

InChI Key

JNDJPKHYZWRRIS-UHFFFAOYSA-N

Smiles

[H+].[Cl-].CC(C)NCC(O)COc1ccc(OCCOCC2CC2)cc1

InChI

InChI=1S/C18H29NO4/c1-14(2)19-11-16(20)13-23-18-7-5-17(6-8-18)22-10-9-21-12-15-3-4-15/h5-8,14-16,19-20H,3-4,9-13H2,1-2H3

Property Name	Value
Molecular Formula	C18H29N1O4
Molecular Weight	323.21
AlogP	2.23
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	12.0
Polar Surface Area	59.95
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C18H29N1O4

Molecular Weight

323.21

AlogP

2.23

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

12.0

Polar Surface Area

59.95

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	63659-12-1
NORMAN SUSDAT
FDA SRS	1K2ACH4U3R

Resources

Reference

CAS NUMBER

63659-12-1

NORMAN SUSDAT

FDA SRS

1K2ACH4U3R

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

CICLOPROLOL

Structure

Physicochemical Descriptors

Cross References