EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	QE0G097358
EPA CompTox	DTXSID0020026

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

QE0G097358

EPA CompTox

DTXSID0020026


InChI Key	SMPZPKRDRQOOHT-UHFFFAOYSA-N
Smiles	COc1cc2OC(C)(C)C=Cc2c3N(C)c4ccccc4C(=O)c13
InChI	InChI=1S/C20H19NO3/c1-20(2)10-9-13-15(24-20)11-16(23-4)17-18(13)21(3)14-8-6-5-7-12(14)19(17)22/h5-11H,1-4H3

InChI Key

SMPZPKRDRQOOHT-UHFFFAOYSA-N

Smiles

COc1cc2OC(C)(C)C=Cc2c3N(C)c4ccccc4C(=O)c13

InChI

InChI=1S/C20H19NO3/c1-20(2)10-9-13-15(24-20)11-16(23-4)17-18(13)21(3)14-8-6-5-7-12(14)19(17)22/h5-11H,1-4H3

Property Name	Value
Molecular Formula	C20H19N1O3
Molecular Weight	321.14
AlogP	3.88
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	1.0
Polar Surface Area	40.46
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C20H19N1O3

Molecular Weight

321.14

AlogP

3.88

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

1.0

Polar Surface Area

40.46

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	7008-42-6
NORMAN SUSDAT
FDA SRS	QE0G097358

Resources

Reference

CAS NUMBER

7008-42-6

NORMAN SUSDAT

FDA SRS

QE0G097358

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

ACRONINE

Structure

Physicochemical Descriptors

Cross References