EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	OPC1BN901Y

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

OPC1BN901Y


InChI Key	YYRYCTNXXHOENE-UHFFFAOYSA-N
Smiles	O=C1C=2C=CC=CC2C(=O)C1(C=3C=CC=CC3)CN4CCOCC4
InChI	InChI=1/C20H19NO3/c22-18-16-8-4-5-9-17(16)19(23)20(18,15-6-2-1-3-7-15)14-21-10-12-24-13-11-21/h1-9H,10-14H2

InChI Key

YYRYCTNXXHOENE-UHFFFAOYSA-N

Smiles

O=C1C=2C=CC=CC2C(=O)C1(C=3C=CC=CC3)CN4CCOCC4

InChI

InChI=1/C20H19NO3/c22-18-16-8-4-5-9-17(16)19(23)20(18,15-6-2-1-3-7-15)14-21-10-12-24-13-11-21/h1-9H,10-14H2

Property Name	Value
Molecular Formula	C20H19NO3
Molecular Weight	321.14
AlogP	2.34
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	3.0
Polar Surface Area	46.61
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C20H19NO3

Molecular Weight

321.14

AlogP

2.34

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

3.0

Polar Surface Area

46.61

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	27591-42-0
NORMAN SUSDAT
FDA SRS	OPC1BN901Y
PubChem	119667

Resources

Reference

CAS NUMBER

27591-42-0

NORMAN SUSDAT

FDA SRS

OPC1BN901Y

PubChem

119667

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

OXAZIDIONE

Structure

Physicochemical Descriptors

Cross References