EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	TXS5CMK6T4
EPA CompTox	DTXSID70226710

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

TXS5CMK6T4

EPA CompTox

DTXSID70226710


InChI Key	ALVBRJRQOKFZPA-UHFFFAOYSA-N
Smiles	OCCn1n(CCO)c(=O)n(CCO)c1=O
InChI	InChI=1S/C8H15N3O5/c12-4-1-9-7(15)10(2-5-13)11(3-6-14)8(9)16/h12-14H,1-6H2

InChI Key

ALVBRJRQOKFZPA-UHFFFAOYSA-N

Smiles

OCCn1n(CCO)c(=O)n(CCO)c1=O

InChI

InChI=1S/C8H15N3O5/c12-4-1-9-7(15)10(2-5-13)11(3-6-14)8(9)16/h12-14H,1-6H2

Property Name	Value
Molecular Formula	C8H15N3O5
Molecular Weight	233.1
AlogP	-3.21
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	109.62
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C8H15N3O5

Molecular Weight

233.1

AlogP

-3.21

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

109.62

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	75797-21-6
NORMAN SUSDAT
FDA SRS	TXS5CMK6T4
PubChem	11970636
ChemSpider	10144019.0

Resources

Reference

CAS NUMBER

75797-21-6

NORMAN SUSDAT

FDA SRS

TXS5CMK6T4

PubChem

11970636

ChemSpider

10144019.0

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

1,2,4-TRIS(2-HYDROXYETHYL)-1,2,4-TRIAZOLIDINE-3,5-DIONE

Structure

Physicochemical Descriptors

Cross References