EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	NLD2X0VD2U
EPA CompTox	DTXSID40865731

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

NLD2X0VD2U

EPA CompTox

DTXSID40865731


InChI Key	QZYFQEXKWXCXJQ-UHFFFAOYSA-N
Smiles	CN(C)CC1COC2(O1)c3ccccc3CCc4ccccc24
InChI	InChI=1S/C20H23NO2/c1-21(2)13-17-14-22-20(23-17)18-9-5-3-7-15(18)11-12-16-8-4-6-10-19(16)20/h3-10,17H,11-14H2,1-2H3

InChI Key

QZYFQEXKWXCXJQ-UHFFFAOYSA-N

Smiles

CN(C)CC1COC2(O1)c3ccccc3CCc4ccccc24

InChI

InChI=1S/C20H23NO2/c1-21(2)13-17-14-22-20(23-17)18-9-5-3-7-15(18)11-12-16-8-4-6-10-19(16)20/h3-10,17H,11-14H2,1-2H3

Property Name	Value
Molecular Formula	C20H23N1O2
Molecular Weight	309.17
AlogP	2.96
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	21.7
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C20H23N1O2

Molecular Weight

309.17

AlogP

2.96

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

21.7

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	34753-46-3
NORMAN SUSDAT
FDA SRS	NLD2X0VD2U

Resources

Reference

CAS NUMBER

34753-46-3

NORMAN SUSDAT

FDA SRS

NLD2X0VD2U

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

CIHEPTOLANE

Structure

Physicochemical Descriptors

Cross References