EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90930024

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90930024


InChI Key	JQALNNOQTGZTJZ-UHFFFAOYSA-N
Smiles	OCN(C=1N=C(N=C(N1)N(COC)COC)N(COC)COC)COC
InChI	InChI=1/C14H28N6O6/c1-22-7-18(6-21)12-15-13(19(8-23-2)9-24-3)17-14(16-12)20(10-25-4)11-26-5/h21H,6-11H2,1-5H3

InChI Key

JQALNNOQTGZTJZ-UHFFFAOYSA-N

Smiles

OCN(C=1N=C(N=C(N1)N(COC)COC)N(COC)COC)COC

InChI

InChI=1/C14H28N6O6/c1-22-7-18(6-21)12-15-13(19(8-23-2)9-24-3)17-14(16-12)20(10-25-4)11-26-5/h21H,6-11H2,1-5H3

Property Name	Value
Molecular Formula	C14H28N6O6
Molecular Weight	376.21
AlogP	-0.74
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	14.0
Polar Surface Area	114.77
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C14H28N6O6

Molecular Weight

376.21

AlogP

-0.74

Hydrogen Bond Acceptor

12.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

14.0

Polar Surface Area

114.77

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	13822-63-4
NORMAN SUSDAT
PubChem	83757

Resources

Reference

CAS NUMBER

13822-63-4

NORMAN SUSDAT

PubChem

83757

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

[[4,6-BIS[BIS(METHOXYMETHYL)AMINO]-1,3,5-TRIAZIN-2-YL](METHOXYMETHYL)AMINO]METHANOL

Structure

Physicochemical Descriptors

Cross References