EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9DRB973HUI
EPA CompTox	DTXSID10194525

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9DRB973HUI

EPA CompTox

DTXSID10194525


InChI Key	RKGAVIWURZKHDM-UHFFFAOYSA-N
Smiles	NC1=Cc2[nH]cnc2C(=O)N1
InChI	InChI=1S/C6H6N4O/c7-4-1-3-5(6(11)10-4)9-2-8-3/h2H,1H2,(H,8,9)(H2,7,10,11)

InChI Key

RKGAVIWURZKHDM-UHFFFAOYSA-N

Smiles

NC1=Cc2[nH]cnc2C(=O)N1

InChI

InChI=1S/C6H6N4O/c7-4-1-3-5(6(11)10-4)9-2-8-3/h2H,1H2,(H,8,9)(H2,7,10,11)

Property Name	Value
Molecular Formula	C6H6N4O1
Molecular Weight	150.05
AlogP	0.25
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	3.0
Polar Surface Area	85.12
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C6H6N4O1

Molecular Weight

150.05

AlogP

0.25

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

3.0

Polar Surface Area

85.12

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	41729-52-6
NORMAN SUSDAT
FDA SRS	9DRB973HUI

Resources

Reference

CAS NUMBER

41729-52-6

NORMAN SUSDAT

FDA SRS

9DRB973HUI

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-DEAZAGUANINE

Structure

Physicochemical Descriptors

Cross References