EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	DA25635W9D
EPA CompTox	DTXSID70166147

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

DA25635W9D

EPA CompTox

DTXSID70166147


InChI Key	SNNLEHVMRDCTNG-UHFFFAOYSA-N
Smiles	CCN(CC)CCOc1ccc(cc1)C(=O)c2c(CC)oc3ccccc23
InChI	InChI=1S/C23H27NO3/c1-4-20-22(19-9-7-8-10-21(19)27-20)23(25)17-11-13-18(14-12-17)26-16-15-24(5-2)6-3/h7-14H,4-6,15-16H2,1-3H3

InChI Key

SNNLEHVMRDCTNG-UHFFFAOYSA-N

Smiles

CCN(CC)CCOc1ccc(cc1)C(=O)c2c(CC)oc3ccccc23

InChI

InChI=1S/C23H27NO3/c1-4-20-22(19-9-7-8-10-21(19)27-20)23(25)17-11-13-18(14-12-17)26-16-15-24(5-2)6-3/h7-14H,4-6,15-16H2,1-3H3

Property Name	Value
Molecular Formula	C23H27N1O3
Molecular Weight	365.2
AlogP	4.95
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	9.0
Polar Surface Area	42.68
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C23H27N1O3

Molecular Weight

365.2

AlogP

4.95

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

9.0

Polar Surface Area

42.68

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	15686-63-2
NORMAN SUSDAT
FDA SRS	DA25635W9D

Resources

Reference

CAS NUMBER

15686-63-2

NORMAN SUSDAT

FDA SRS

DA25635W9D

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

ETABENZARONE

Structure

Physicochemical Descriptors

Cross References