EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	JY5N9F45AG
EPA CompTox	DTXSID50912321

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

JY5N9F45AG

EPA CompTox

DTXSID50912321


InChI Key	LXSFMSNAFNZVIS-RTWAWAEBSA-N
Smiles	[Cl-].C[C@@]1(CCCCN1)[C@]2(C)COC(O2)(c3ccccc3)c4ccccc4.[H+];C[C@@]1(CCCCN1)[C@]2(C)COC(O2)(c3ccccc3)c4ccccc4
InChI	InChI=1S/C22H27NO2/c1-20(15-9-10-16-23-20)21(2)17-24-22(25-21,18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-8,11-14,23H,9-10,15-17H2,1-2H3/t20-,21+/m1/s1

InChI Key

LXSFMSNAFNZVIS-RTWAWAEBSA-N

Smiles

[Cl-].C[C@@]1(CCCCN1)[C@]2(C)COC(O2)(c3ccccc3)c4ccccc4.[H+];C[C@@]1(CCCCN1)[C@]2(C)COC(O2)(c3ccccc3)c4ccccc4

InChI

InChI=1S/C22H27NO2/c1-20(15-9-10-16-23-20)21(2)17-24-22(25-21,18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-8,11-14,23H,9-10,15-17H2,1-2H3/t20-,21+/m1/s1

Property Name	Value
Molecular Formula	C22H27N1O2
Molecular Weight	337.2
AlogP	4.23
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	30.49
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C22H27N1O2

Molecular Weight

337.2

AlogP

4.23

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

30.49

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	4741-41-7
NORMAN SUSDAT
FDA SRS	JY5N9F45AG

Resources

Reference

CAS NUMBER

4741-41-7

NORMAN SUSDAT

FDA SRS

JY5N9F45AG

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

DEXOXADROL

Structure

Physicochemical Descriptors

Cross References