EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	L8825LX0F5
EPA CompTox	DTXSID90200239

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

L8825LX0F5

EPA CompTox

DTXSID90200239


InChI Key	QJTBIAMBPGGIGI-UHFFFAOYSA-N
Smiles	COc1cc2c(cc1OC)c(ncc2)C(=O)c1cc(OC)c(OC)cc1
InChI	InChI=1S/C20H19NO5/c1-23-15-6-5-13(10-16(15)24-2)20(22)19-14-11-18(26-4)17(25-3)9-12(14)7-8-21-19/h5-11H,1-4H3

InChI Key

QJTBIAMBPGGIGI-UHFFFAOYSA-N

Smiles

COc1cc2c(cc1OC)c(ncc2)C(=O)c1cc(OC)c(OC)cc1

InChI

InChI=1S/C20H19NO5/c1-23-15-6-5-13(10-16(15)24-2)20(22)19-14-11-18(26-4)17(25-3)9-12(14)7-8-21-19/h5-11H,1-4H3

Property Name	Value
Molecular Formula	C20H19N1O5
Molecular Weight	353.13
AlogP	3.5
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	6.0
Polar Surface Area	66.88
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C20H19N1O5

Molecular Weight

353.13

AlogP

3.5

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

6.0

Polar Surface Area

66.88

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	522-57-6
NORMAN SUSDAT
FDA SRS	L8825LX0F5
PubChem	96932
ChemSpider	87524.0

Resources

Reference

CAS NUMBER

522-57-6

NORMAN SUSDAT

FDA SRS

L8825LX0F5

PubChem

96932

ChemSpider

87524.0

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

PAPAVERALDINE

Structure

Physicochemical Descriptors

Cross References