EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	SGD66V4SVJ

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

SGD66V4SVJ


InChI Key	VABYUUZNAVQNPG-BQYQJAHWSA-N
Smiles	COc1cc(C=CC(=O)N2CCC=CC2=O)cc(OC)c1OC
InChI	InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+

InChI Key

VABYUUZNAVQNPG-BQYQJAHWSA-N

Smiles

COc1cc(C=CC(=O)N2CCC=CC2=O)cc(OC)c1OC

InChI

InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+

Property Name	Value
Molecular Formula	C17H19N1O5
Molecular Weight	317.13
AlogP	2.04
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	5.0
Polar Surface Area	65.07
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C17H19N1O5

Molecular Weight

317.13

AlogP

2.04

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

5.0

Polar Surface Area

65.07

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	20069-09-4
NORMAN SUSDAT
FDA SRS	SGD66V4SVJ

Resources

Reference

CAS NUMBER

20069-09-4

NORMAN SUSDAT

FDA SRS

SGD66V4SVJ

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

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Structure

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