EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	34ZXW6ZV21
EPA CompTox	DTXSID70860597

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

34ZXW6ZV21

EPA CompTox

DTXSID70860597


InChI Key	HXLAFSUPPDYFEO-KRWDZBQOSA-N
Smiles	COc1ccc(CCNC[C@H](O)COc2cccc(C)c2)cc1OC
InChI	InChI=1S/C20H27NO4/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3/t17-/m0/s1

InChI Key

HXLAFSUPPDYFEO-KRWDZBQOSA-N

Smiles

COc1ccc(CCNC[C@H](O)COc2cccc(C)c2)cc1OC

InChI

InChI=1S/C20H27NO4/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3/t17-/m0/s1

Property Name	Value
Molecular Formula	C20H27NO4
Molecular Weight	345.19
AlogP	2.58
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	10.0
Polar Surface Area	59.95
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C20H27NO4

Molecular Weight

345.19

AlogP

2.58

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

10.0

Polar Surface Area

59.95

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	59170-23-9
NORMAN SUSDAT
FDA SRS	34ZXW6ZV21
PubChem	13591018

Resources

Reference

CAS NUMBER

59170-23-9

NORMAN SUSDAT

FDA SRS

34ZXW6ZV21

PubChem

13591018

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

BEVANTOLOL

Structure

Physicochemical Descriptors

Cross References