EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	733BXR9780
EPA CompTox	DTXSID301024755

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

733BXR9780

EPA CompTox

DTXSID301024755


InChI Key	IYQDIWRBEQWANY-NTEUORMPSA-N
Smiles	CC(=N/OCC(O)CNC(C)(C)C)C1CC1
InChI	InChI=1S/C12H24N2O2/c1-9(10-5-6-10)14-16-8-11(15)7-13-12(2,3)4/h10-11,13,15H,5-8H2,1-4H3/b14-9+

InChI Key

IYQDIWRBEQWANY-NTEUORMPSA-N

Smiles

CC(=N/OCC(O)CNC(C)(C)C)C1CC1

InChI

InChI=1S/C12H24N2O2/c1-9(10-5-6-10)14-16-8-11(15)7-13-12(2,3)4/h10-11,13,15H,5-8H2,1-4H3/b14-9+

Property Name	Value
Molecular Formula	C12H24N2O2
Molecular Weight	228.18
AlogP	1.54
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	53.85
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H24N2O2

Molecular Weight

228.18

AlogP

1.54

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

53.85

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	90581-63-8
NORMAN SUSDAT
FDA SRS	733BXR9780

Resources

Reference

CAS NUMBER

90581-63-8

NORMAN SUSDAT

FDA SRS

733BXR9780

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

FALINTOLOL

Structure

Physicochemical Descriptors

Cross References