EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	F2IWW639PY
EPA CompTox	DTXSID80216465

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

F2IWW639PY

EPA CompTox

DTXSID80216465


InChI Key	NACXMBPTPBZQHY-UHFFFAOYSA-N
Smiles	Cc1cc2nc(c3ncccc3)c(nc2cc1C)c1ncccc1
InChI	InChI=1S/C20H16N4/c1-13-11-17-18(12-14(13)2)24-20(16-8-4-6-10-22-16)19(23-17)15-7-3-5-9-21-15/h3-12H,1-2H3

InChI Key

NACXMBPTPBZQHY-UHFFFAOYSA-N

Smiles

Cc1cc2nc(c3ncccc3)c(nc2cc1C)c1ncccc1

InChI

InChI=1S/C20H16N4/c1-13-11-17-18(12-14(13)2)24-20(16-8-4-6-10-22-16)19(23-17)15-7-3-5-9-21-15/h3-12H,1-2H3

Property Name	Value
Molecular Formula	C20H16N4
Molecular Weight	312.14
AlogP	4.37
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	51.56
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C20H16N4

Molecular Weight

312.14

AlogP

4.37

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

51.56

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	6627-38-9
NORMAN SUSDAT
FDA SRS	F2IWW639PY
PubChem	81109
ChemSpider	73176.0

Resources

Reference

CAS NUMBER

6627-38-9

NORMAN SUSDAT

FDA SRS

F2IWW639PY

PubChem

81109

ChemSpider

73176.0

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

6,7-DIMETHYL-2,3-DI-2-PYRIDYLQUINOXALINE

Structure

Physicochemical Descriptors

Cross References