EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	T3XOS33TIQ

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

T3XOS33TIQ


InChI Key	VZVRZTZPHOHSCK-YVLHZVERSA-N
Smiles	CN(C)CCC=C1/c2oc3ccccc3c2COc2ccccc12
InChI	InChI=1S/C21H21NO2/c1-22(2)13-7-10-17-15-8-3-5-11-19(15)23-14-18-16-9-4-6-12-20(16)24-21(17)18/h3-6,8-12H,7,13-14H2,1-2H3/b17-10-

InChI Key

VZVRZTZPHOHSCK-YVLHZVERSA-N

Smiles

CN(C)CCC=C1/c2oc3ccccc3c2COc2ccccc12

InChI

InChI=1S/C21H21NO2/c1-22(2)13-7-10-17-15-8-3-5-11-19(15)23-14-18-16-9-4-6-12-20(16)24-21(17)18/h3-6,8-12H,7,13-14H2,1-2H3/b17-10-

Property Name	Value
Molecular Formula	C21H21N1O2
Molecular Weight	319.16
AlogP	4.71
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	25.61
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C21H21N1O2

Molecular Weight

319.16

AlogP

4.71

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

25.61

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	26020-55-3
NORMAN SUSDAT
FDA SRS	T3XOS33TIQ
PubChem	6436540
ChemSpider	4941167.0

Resources

Reference

CAS NUMBER

26020-55-3

NORMAN SUSDAT

FDA SRS

T3XOS33TIQ

PubChem

6436540

ChemSpider

4941167.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

OXETORONE

Structure

Physicochemical Descriptors

Cross References