EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	DTL5W0113X
EPA CompTox	DTXSID70204558

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

DTL5W0113X

EPA CompTox

DTXSID70204558


InChI Key	QXWKHSSBFQDQPR-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCNC1=CC=C(C=C1)C(=O)O
InChI	InChI=1S/C23H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-24-22-18-16-21(17-19-22)23(25)26/h16-19,24H,2-15,20H2,1H3,(H,25,26)

InChI Key

QXWKHSSBFQDQPR-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCNC1=CC=C(C=C1)C(=O)O

InChI

InChI=1S/C23H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-24-22-18-16-21(17-19-22)23(25)26/h16-19,24H,2-15,20H2,1H3,(H,25,26)

Property Name	Value
Molecular Formula	C23H39NO2
Molecular Weight	361.3
AlogP	7.28
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	17.0
Polar Surface Area	49.33
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C23H39NO2

Molecular Weight

361.3

AlogP

7.28

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

17.0

Polar Surface Area

49.33

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	55986-43-1
NORMAN SUSDAT
FDA SRS	DTL5W0113X

Resources

Reference

CAS NUMBER

55986-43-1

NORMAN SUSDAT

FDA SRS

DTL5W0113X

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

CETABEN

Structure

Physicochemical Descriptors

Cross References