EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	S9L92XT6RK
EPA CompTox	DTXSID40196017

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

S9L92XT6RK

EPA CompTox

DTXSID40196017


InChI Key	MNGSQDSFUODZAR-UHFFFAOYSA-N
Smiles	OCCNc1nc(NCCO)nc(NCCO)n1
InChI	InChI=1S/C9H18N6O3/c16-4-1-10-7-13-8(11-2-5-17)15-9(14-7)12-3-6-18/h16-18H,1-6H2,(H3,10,11,12,13,14,15)

InChI Key

MNGSQDSFUODZAR-UHFFFAOYSA-N

Smiles

OCCNc1nc(NCCO)nc(NCCO)n1

InChI

InChI=1S/C9H18N6O3/c16-4-1-10-7-13-8(11-2-5-17)15-9(14-7)12-3-6-18/h16-18H,1-6H2,(H3,10,11,12,13,14,15)

Property Name	Value
Molecular Formula	C9H18N6O3
Molecular Weight	258.14
AlogP	-3.65
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	6.0
Polar Surface Area	145.14
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C9H18N6O3

Molecular Weight

258.14

AlogP

-3.65

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

6.0

Polar Surface Area

145.14

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	4403-07-0
NORMAN SUSDAT
FDA SRS	S9L92XT6RK
PubChem	78114
ChemSpider	70491.0

Resources

Reference

CAS NUMBER

4403-07-0

NORMAN SUSDAT

FDA SRS

S9L92XT6RK

PubChem

78114

ChemSpider

70491.0

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

2,2',2''-(1,3,5-TRIAZINE-2,4,6-TRIYLTRIIMINO)TRISETHANOL

Structure

Physicochemical Descriptors

Cross References