EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70927992

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70927992


InChI Key	HIILPLVHMVHXHX-UHFFFAOYSA-N
Smiles	O=C(N1CN(C(=O)CCOCC2OC2)CN(C(=O)CCOCC3OC3)C1)CCOCC4OC4
InChI	InChI=1/C21H33N3O9/c25-19(1-4-28-7-16-10-31-16)22-13-23(20(26)2-5-29-8-17-11-32-17)15-24(14-22)21(27)3-6-30-9-18-12-33-18/h16-18H,1-15H2

InChI Key

HIILPLVHMVHXHX-UHFFFAOYSA-N

Smiles

O=C(N1CN(C(=O)CCOCC2OC2)CN(C(=O)CCOCC3OC3)C1)CCOCC4OC4

InChI

InChI=1/C21H33N3O9/c25-19(1-4-28-7-16-10-31-16)22-13-23(20(26)2-5-29-8-17-11-32-17)15-24(14-22)21(27)3-6-30-9-18-12-33-18/h16-18H,1-15H2

Property Name	Value
Molecular Formula	C21H33N3O9
Molecular Weight	471.22
AlogP	-1.23
Hydrogen Bond Acceptor	9.0
Number of Rotational Bond	15.0
Polar Surface Area	126.21
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C21H33N3O9

Molecular Weight

471.22

AlogP

-1.23

Hydrogen Bond Acceptor

9.0

Number of Rotational Bond

15.0

Polar Surface Area

126.21

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	13318-19-9
NORMAN SUSDAT
PubChem	114497

Resources

Reference

CAS NUMBER

13318-19-9

NORMAN SUSDAT

PubChem

114497

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

HEXAHYDRO-1,3,5-TRIS[3-(OXIRANYLMETHOXY)-1-OXOPROPYL]-1,3,5-TRIAZINE

Structure

Physicochemical Descriptors

Cross References