EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	520D430GDK
EPA CompTox	DTXSID90891944

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

520D430GDK

EPA CompTox

DTXSID90891944


InChI Key	RRJQTGHQFYTZOW-UHFFFAOYSA-N
Smiles	COc1ccc2CC3C4CC=C(OC(C)=O)C5Oc1c2C45CCN3C
InChI	InChI=1S/C20H23NO4/c1-11(22)24-16-7-5-13-14-10-12-4-6-15(23-3)18-17(12)20(13,19(16)25-18)8-9-21(14)2/h4,6-7,13-14,19H,5,8-10H2,1-3H3

InChI Key

RRJQTGHQFYTZOW-UHFFFAOYSA-N

Smiles

COc1ccc2CC3C4CC=C(OC(C)=O)C5Oc1c2C45CCN3C

InChI

InChI=1S/C20H23NO4/c1-11(22)24-16-7-5-13-14-10-12-4-6-15(23-3)18-17(12)20(13,19(16)25-18)8-9-21(14)2/h4,6-7,13-14,19H,5,8-10H2,1-3H3

Property Name	Value
Molecular Formula	C20H23N1O4
Molecular Weight	341.16
AlogP	2.42
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	2.0
Polar Surface Area	48.0
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C20H23N1O4

Molecular Weight

341.16

AlogP

2.42

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

2.0

Polar Surface Area

48.0

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	466-90-0
NORMAN SUSDAT
FDA SRS	520D430GDK
PubChem	10075
ChemSpider	9683173.0

Resources

Reference

CAS NUMBER

466-90-0

NORMAN SUSDAT

FDA SRS

520D430GDK

PubChem

10075

ChemSpider

9683173.0

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

THEBACON

Structure

Physicochemical Descriptors

Cross References