EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7AK92A3D35
EPA CompTox	DTXSID20180459

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7AK92A3D35

EPA CompTox

DTXSID20180459


InChI Key	XWAUFZXBGKOTGL-UHFFFAOYSA-N
Smiles	OCCN1CNC(=O)NC1
InChI	InChI=1S/C5H11N3O2/c9-2-1-8-3-6-5(10)7-4-8/h9H,1-4H2,(H2,6,7,10)

InChI Key

XWAUFZXBGKOTGL-UHFFFAOYSA-N

Smiles

OCCN1CNC(=O)NC1

InChI

InChI=1S/C5H11N3O2/c9-2-1-8-3-6-5(10)7-4-8/h9H,1-4H2,(H2,6,7,10)

Property Name	Value
Molecular Formula	C5H11N3O2
Molecular Weight	145.09
AlogP	-1.29
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	68.09
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C5H11N3O2

Molecular Weight

145.09

AlogP

-1.29

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

68.09

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	2580-58-7
NORMAN SUSDAT
FDA SRS	7AK92A3D35
PubChem	75741
ChemSpider	68258.0

Resources

Reference

CAS NUMBER

2580-58-7

NORMAN SUSDAT

FDA SRS

7AK92A3D35

PubChem

75741

ChemSpider

68258.0

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

TETRAHYDRO-5-(2-HYDROXYETHYL)-1,3,5-TRIAZIN-2(1H)-ONE

Structure

Physicochemical Descriptors

Cross References