EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20185181

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20185181


InChI Key	QXLUTPDNMOEWGG-UHFFFAOYSA-N
Smiles	C1COCCN2CCOCCOCCN(CCO1)CCOc1ccccc1OCC2
InChI	InChI=1S/C22H36N2O6/c1-2-4-22-21(3-1)29-15-9-23-5-11-25-17-19-27-13-7-24(10-16-30-22)8-14-28-20-18-26-12-6-23/h1-4H,5-20H2

InChI Key

QXLUTPDNMOEWGG-UHFFFAOYSA-N

Smiles

C1COCCN2CCOCCOCCN(CCO1)CCOc1ccccc1OCC2

InChI

InChI=1S/C22H36N2O6/c1-2-4-22-21(3-1)29-15-9-23-5-11-25-17-19-27-13-7-24(10-16-30-22)8-14-28-20-18-26-12-6-23/h1-4H,5-20H2

Property Name	Value
Molecular Formula	C22H36N2O6
Molecular Weight	424.26
AlogP	1.14
Hydrogen Bond Acceptor	8.0
Polar Surface Area	61.86
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C22H36N2O6

Molecular Weight

424.26

AlogP

1.14

Hydrogen Bond Acceptor

8.0

Polar Surface Area

61.86

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	31250-18-7
NORMAN SUSDAT
PubChem	544918
ChemSpider	474297.0

Resources

Reference

CAS NUMBER

31250-18-7

NORMAN SUSDAT

PubChem

544918

ChemSpider

474297.0

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

2,3,5,6,8,9,11,12,14,15-DECAHYDRO-4,13-(ETHANOXYETHANOXYETHANO)-4H,13H-1,7,10,16,4,13-BENZOTETRAOXADIAZACYCLOOCTADECINE

Structure

Physicochemical Descriptors

Cross References