EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6RY56RB98P
EPA CompTox	DTXSID70869621

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6RY56RB98P

EPA CompTox

DTXSID70869621


InChI Key	VXQWMLATWQSCBE-UHFFFAOYSA-N
Smiles	CN1CCCc2cccc(OCC3CNCCO3)c12
InChI	InChI=1S/C15H22N2O2/c1-17-8-3-5-12-4-2-6-14(15(12)17)19-11-13-10-16-7-9-18-13/h2,4,6,13,16H,3,5,7-11H2,1H3

InChI Key

VXQWMLATWQSCBE-UHFFFAOYSA-N

Smiles

CN1CCCc2cccc(OCC3CNCCO3)c12

InChI

InChI=1S/C15H22N2O2/c1-17-8-3-5-12-4-2-6-14(15(12)17)19-11-13-10-16-7-9-18-13/h2,4,6,13,16H,3,5,7-11H2,1H3

Property Name	Value
Molecular Formula	C15H22N2O2
Molecular Weight	262.17
AlogP	1.44
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	33.73
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C15H22N2O2

Molecular Weight

262.17

AlogP

1.44

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

33.73

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	118976-38-8
NORMAN SUSDAT
FDA SRS	6RY56RB98P

Resources

Reference

CAS NUMBER

118976-38-8

NORMAN SUSDAT

FDA SRS

6RY56RB98P

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

DABELOTINE

Structure

Physicochemical Descriptors

Cross References