EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	SK43HU1689

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

SK43HU1689


InChI Key	UPZVYDSBLFNMLK-UHFFFAOYSA-N
Smiles	ONC(=N)CC(O)COc1cccc2ccccc12
InChI	InChI=1S/C14H16N2O3/c15-14(16-18)8-11(17)9-19-13-7-3-5-10-4-1-2-6-12(10)13/h1-7,11,17-18H,8-9H2,(H2,15,16)

InChI Key

UPZVYDSBLFNMLK-UHFFFAOYSA-N

Smiles

ONC(=N)CC(O)COc1cccc2ccccc12

InChI

InChI=1S/C14H16N2O3/c15-14(16-18)8-11(17)9-19-13-7-3-5-10-4-1-2-6-12(10)13/h1-7,11,17-18H,8-9H2,(H2,15,16)

Property Name	Value
Molecular Formula	C14H16N2O3
Molecular Weight	260.12
AlogP	1.93
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	5.0
Polar Surface Area	85.57
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C14H16N2O3

Molecular Weight

260.12

AlogP

1.93

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

5.0

Polar Surface Area

85.57

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	54063-51-3
NORMAN SUSDAT
FDA SRS	SK43HU1689
PubChem	6328253
ChemSpider	4886543.0

Resources

Reference

CAS NUMBER

54063-51-3

NORMAN SUSDAT

FDA SRS

SK43HU1689

PubChem

6328253

ChemSpider

4886543.0

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

NADOXOLOL

Structure

Physicochemical Descriptors

Cross References