EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	F2D5VBB56R
EPA CompTox	DTXSID00185523

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

F2D5VBB56R

EPA CompTox

DTXSID00185523


InChI Key	PGTYKYABUDWSST-UHFFFAOYSA-N
Smiles	COc1cc(cc(OC)c1OC)C(=O)Nc1cnccc1
InChI	InChI=1S/C15H16N2O4/c1-19-12-7-10(8-13(20-2)14(12)21-3)15(18)17-11-5-4-6-16-9-11/h4-9H,1-3H3,(H,17,18)

InChI Key

PGTYKYABUDWSST-UHFFFAOYSA-N

Smiles

COc1cc(cc(OC)c1OC)C(=O)Nc1cnccc1

InChI

InChI=1S/C15H16N2O4/c1-19-12-7-10(8-13(20-2)14(12)21-3)15(18)17-11-5-4-6-16-9-11/h4-9H,1-3H3,(H,17,18)

Property Name	Value
Molecular Formula	C15H16N2O4
Molecular Weight	288.11
AlogP	2.74
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	73.17
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C15H16N2O4

Molecular Weight

288.11

AlogP

2.74

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

73.17

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	31638-96-7
NORMAN SUSDAT
FDA SRS	F2D5VBB56R
PubChem	678080
ChemSpider	590643.0

Resources

Reference

CAS NUMBER

31638-96-7

NORMAN SUSDAT

FDA SRS

F2D5VBB56R

PubChem

678080

ChemSpider

590643.0

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

3,4,5-TRIMETHOXY-N-3-PYRIDYLBENZAMIDE

Structure

Physicochemical Descriptors

Cross References