EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	DCP58J201D

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

DCP58J201D


InChI Key	NXQMNKUGGYNLBY-UHFFFAOYSA-N
Smiles	Cc1cccc(c1)OCC(CNC(C)C)O
InChI	InChI=1S/C13H21NO2/c1-10(2)14-8-12(15)9-16-13-6-4-5-11(3)7-13/h4-7,10,12,14-15H,8-9H2,1-3H3

InChI Key

NXQMNKUGGYNLBY-UHFFFAOYSA-N

Smiles

Cc1cccc(c1)OCC(CNC(C)C)O

InChI

InChI=1S/C13H21NO2/c1-10(2)14-8-12(15)9-16-13-6-4-5-11(3)7-13/h4-7,10,12,14-15H,8-9H2,1-3H3

Property Name	Value
Molecular Formula	C13H21N1O2
Molecular Weight	223.16
AlogP	1.73
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	41.49
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C13H21N1O2

Molecular Weight

223.16

AlogP

1.73

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

41.49

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	2933-94-0
NORMAN SUSDAT
FDA SRS	DCP58J201D
PubChem	18047
ChemSpider	17050.0

Resources

Reference

CAS NUMBER

2933-94-0

NORMAN SUSDAT

FDA SRS

DCP58J201D

PubChem

18047

ChemSpider

17050.0

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

TOLIPROLOL

Structure

Physicochemical Descriptors

Cross References