EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7SDM8E82XR
EPA CompTox	DTXSID70178326

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7SDM8E82XR

EPA CompTox

DTXSID70178326


InChI Key	CIEQXUBLKKQRIS-UHFFFAOYSA-N
Smiles	OC(=O)c1ncnc2c1[nH]cn2
InChI	InChI=1S/C6H4N4O2/c11-6(12)4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,11,12)(H,7,8,9,10)

InChI Key

CIEQXUBLKKQRIS-UHFFFAOYSA-N

Smiles

OC(=O)c1ncnc2c1[nH]cn2

InChI

InChI=1S/C6H4N4O2/c11-6(12)4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,11,12)(H,7,8,9,10)

Property Name	Value
Molecular Formula	C6H4N4O2
Molecular Weight	164.03
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	91.76
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C6H4N4O2

Molecular Weight

164.03

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

91.76

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	2365-43-7
NORMAN SUSDAT
FDA SRS	7SDM8E82XR
PubChem	5464566
ChemSpider	366623.0

Resources

Reference

CAS NUMBER

2365-43-7

NORMAN SUSDAT

FDA SRS

7SDM8E82XR

PubChem

5464566

ChemSpider

366623.0

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

1H-PURINE-6-CARBOXYLIC ACID

Structure

Physicochemical Descriptors

Cross References