EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8SK7T5FDR8
EPA CompTox	DTXSID10193093

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8SK7T5FDR8

EPA CompTox

DTXSID10193093


InChI Key	YCVBJXPHYHMMRG-UHFFFAOYSA-N
Smiles	CCOC(=O)C(=CNc1cc(ccc1)c1ccncc1)C(=O)OCC
InChI	InChI=1S/C19H20N2O4/c1-3-24-18(22)17(19(23)25-4-2)13-21-16-7-5-6-15(12-16)14-8-10-20-11-9-14/h5-13,21H,3-4H2,1-2H3

InChI Key

YCVBJXPHYHMMRG-UHFFFAOYSA-N

Smiles

CCOC(=O)C(=CNc1cc(ccc1)c1ccncc1)C(=O)OCC

InChI

InChI=1S/C19H20N2O4/c1-3-24-18(22)17(19(23)25-4-2)13-21-16-7-5-6-15(12-16)14-8-10-20-11-9-14/h5-13,21H,3-4H2,1-2H3

Property Name	Value
Molecular Formula	C19H20N2O4
Molecular Weight	340.14
AlogP	3.17
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	77.52
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C19H20N2O4

Molecular Weight

340.14

AlogP

3.17

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

77.52

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	40034-45-5
NORMAN SUSDAT
FDA SRS	8SK7T5FDR8
PubChem	3016146
ChemSpider	2284145.0

Resources

Reference

CAS NUMBER

40034-45-5

NORMAN SUSDAT

FDA SRS

8SK7T5FDR8

PubChem

3016146

ChemSpider

2284145.0

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

DIETHYL (((3-(4-PYRIDYL)PHENYL)AMINO)METHYLENE)MALONATE

Structure

Physicochemical Descriptors

Cross References