EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3D1IC3QEXF
EPA CompTox	DTXSID90210656

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3D1IC3QEXF

EPA CompTox

DTXSID90210656


InChI Key	TZMYZOQDDVSLJU-UHFFFAOYSA-N
Smiles	O=C(N)C1=NC=CN=C1C(=O)N
InChI	InChI=1/C6H6N4O2/c7-5(11)3-4(6(8)12)10-2-1-9-3/h1-2H,(H2,7,11)(H2,8,12)

InChI Key

TZMYZOQDDVSLJU-UHFFFAOYSA-N

Smiles

O=C(N)C1=NC=CN=C1C(=O)N

InChI

InChI=1/C6H6N4O2/c7-5(11)3-4(6(8)12)10-2-1-9-3/h1-2H,(H2,7,11)(H2,8,12)

Property Name	Value
Molecular Formula	C6H6N4O2
Molecular Weight	166.05
AlogP	0.24
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	113.94
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C6H6N4O2

Molecular Weight

166.05

AlogP

0.24

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

113.94

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	6164-78-9
NORMAN SUSDAT
FDA SRS	3D1IC3QEXF
PubChem	73173

Resources

Reference

CAS NUMBER

6164-78-9

NORMAN SUSDAT

FDA SRS

3D1IC3QEXF

PubChem

73173

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

PYRAZINE-2,3-DICARBOXAMIDE

Structure

Physicochemical Descriptors

Cross References