EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ZWX58T58ZA
EPA CompTox	DTXSID70239325

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ZWX58T58ZA

EPA CompTox

DTXSID70239325


InChI Key	XZWMZFQOHTWGQE-UHFFFAOYSA-N
Smiles	Cc1n[nH]c(=O)[nH]c1=O
InChI	InChI=1S/C4H5N3O2/c1-2-3(8)5-4(9)7-6-2/h1H3,(H2,5,7,8,9)

InChI Key

XZWMZFQOHTWGQE-UHFFFAOYSA-N

Smiles

Cc1n[nH]c(=O)[nH]c1=O

InChI

InChI=1S/C4H5N3O2/c1-2-3(8)5-4(9)7-6-2/h1H3,(H2,5,7,8,9)

Property Name	Value
Molecular Formula	C4H5N3O2
Molecular Weight	127.04
AlogP	-0.41
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Polar Surface Area	79.13
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C4H5N3O2

Molecular Weight

127.04

AlogP

-0.41

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Polar Surface Area

79.13

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	932-53-6
NORMAN SUSDAT
FDA SRS	ZWX58T58ZA
PubChem	70269
ChemSpider	63453.0

Resources

Reference

CAS NUMBER

932-53-6

NORMAN SUSDAT

FDA SRS

ZWX58T58ZA

PubChem

70269

ChemSpider

63453.0

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-AZATHYMINE

Structure

Physicochemical Descriptors

Cross References