EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5XTA8G5QL9
EPA CompTox	DTXSID601009269

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5XTA8G5QL9

EPA CompTox

DTXSID601009269


InChI Key	OKTQWTOTDZMNHS-UHFFFAOYSA-N
Smiles	O=C1N(CO)CN(CN1CO)CCC
InChI	InChI=1/C8H17N3O3/c1-2-3-9-4-10(6-12)8(14)11(5-9)7-13/h12-13H,2-7H2,1H3

InChI Key

OKTQWTOTDZMNHS-UHFFFAOYSA-N

Smiles

O=C1N(CO)CN(CN1CO)CCC

InChI

InChI=1/C8H17N3O3/c1-2-3-9-4-10(6-12)8(14)11(5-9)7-13/h12-13H,2-7H2,1H3

Property Name	Value
Molecular Formula	C8H17N3O3
Molecular Weight	203.13
AlogP	-0.75
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	67.25
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C8H17N3O3

Molecular Weight

203.13

AlogP

-0.75

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

67.25

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	90228-18-5
NORMAN SUSDAT
FDA SRS	5XTA8G5QL9
PubChem	11971069

Resources

Reference

CAS NUMBER

90228-18-5

NORMAN SUSDAT

FDA SRS

5XTA8G5QL9

PubChem

11971069

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-1,3-BIS(HYDROXYMETHYL)-5-PROPYL-1,3,5-TRIAZIN-2(1H)-ONE

Structure

Physicochemical Descriptors

Cross References