EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	S9TC6BMK2V
EPA CompTox	DTXSID90197655

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

S9TC6BMK2V

EPA CompTox

DTXSID90197655


InChI Key	RSMSJQDBPYSXHH-UHFFFAOYSA-N
Smiles	COc1c(O)c2c(CC(=O)c3c(CCN(C)C2)cc2OCOc2c3)cc1
InChI	InChI=1S/C20H21NO5/c1-21-6-5-13-8-18-19(26-11-25-18)9-14(13)16(22)7-12-3-4-17(24-2)20(23)15(12)10-21/h3-4,8-9,23H,5-7,10-11H2,1-2H3

InChI Key

RSMSJQDBPYSXHH-UHFFFAOYSA-N

Smiles

COc1c(O)c2c(CC(=O)c3c(CCN(C)C2)cc2OCOc2c3)cc1

InChI

InChI=1S/C20H21NO5/c1-21-6-5-13-8-18-19(26-11-25-18)9-14(13)16(22)7-12-3-4-17(24-2)20(23)15(12)10-21/h3-4,8-9,23H,5-7,10-11H2,1-2H3

Property Name	Value
Molecular Formula	C20H21N1O5
Molecular Weight	355.14
AlogP	2.54
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	68.23
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C20H21N1O5

Molecular Weight

355.14

AlogP

2.54

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

68.23

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	490-52-8
NORMAN SUSDAT
FDA SRS	S9TC6BMK2V
PubChem	1275589
ChemSpider	1070552.0

Resources

Reference

CAS NUMBER

490-52-8

NORMAN SUSDAT

FDA SRS

S9TC6BMK2V

PubChem

1275589

ChemSpider

1070552.0

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, 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

5,7,8,15-TETRAHYDRO-4-HYDROXY-3-METHOXY-6-METHYL(1,3)BENZODIOXOLO(5,6-E)(2)BENZAZECIN-14(6H)-ONE

Structure

Physicochemical Descriptors

Cross References