EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID8071988

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID8071988


InChI Key	KJCRNHQXMXUTEB-UHFFFAOYSA-N
Smiles	[nH]1c2ccccc2[nH]c2nc3nc4ccccc4nc3nc12
InChI	InChI=1S/C16H10N6/c1-2-6-10-9(5-1)17-13-14(18-10)22-16-15(21-13)19-11-7-3-4-8-12(11)20-16/h1-8H,(H,17,19,21)(H,18,20,22)

InChI Key

KJCRNHQXMXUTEB-UHFFFAOYSA-N

Smiles

[nH]1c2ccccc2[nH]c2nc3nc4ccccc4nc3nc12

InChI

InChI=1S/C16H10N6/c1-2-6-10-9(5-1)17-13-14(18-10)22-16-15(21-13)19-11-7-3-4-8-12(11)20-16/h1-8H,(H,17,19,21)(H,18,20,22)

Property Name	Value
Molecular Formula	C16H10N6
Molecular Weight	286.1
AlogP	3.37
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Polar Surface Area	75.62
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C16H10N6

Molecular Weight

286.1

AlogP

3.37

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Polar Surface Area

75.62

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	69637-93-0
NORMAN SUSDAT
PubChem	172414
ChemSpider	150672.0

Resources

Reference

CAS NUMBER

69637-93-0

NORMAN SUSDAT

PubChem

172414

ChemSpider

150672.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

PYRAZINO[2,3-B:5,6-B']DIQUINOXALINE, 5,12-DIHYDRO-

Structure

Physicochemical Descriptors

Cross References