EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	DY6KQ6H7L6
EPA CompTox	DTXSID00205932

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

DY6KQ6H7L6

EPA CompTox

DTXSID00205932


InChI Key	GHYUCQLUMXYVRT-UHFFFAOYSA-N
Smiles	C(COCCOc1cccc2cccnc12)OCCOCCOc1cccc2cccnc12
InChI	InChI=1S/C26H28N2O5/c1-5-21-7-3-11-27-25(21)23(9-1)32-19-17-30-15-13-29-14-16-31-18-20-33-24-10-2-6-22-8-4-12-28-26(22)24/h1-12H,13-20H2

InChI Key

GHYUCQLUMXYVRT-UHFFFAOYSA-N

Smiles

C(COCCOc1cccc2cccnc12)OCCOCCOc1cccc2cccnc12

InChI

InChI=1S/C26H28N2O5/c1-5-21-7-3-11-27-25(21)23(9-1)32-19-17-30-15-13-29-14-16-31-18-20-33-24-10-2-6-22-8-4-12-28-26(22)24/h1-12H,13-20H2

Property Name	Value
Molecular Formula	C26H28N2O5
Molecular Weight	448.2
AlogP	4.29
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	14.0
Polar Surface Area	71.93
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C26H28N2O5

Molecular Weight

448.2

AlogP

4.29

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

14.0

Polar Surface Area

71.93

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	57310-75-5
NORMAN SUSDAT
FDA SRS	DY6KQ6H7L6
PubChem	93310
ChemSpider	84240.0

Resources

Reference

CAS NUMBER

57310-75-5

NORMAN SUSDAT

FDA SRS

DY6KQ6H7L6

PubChem

93310

ChemSpider

84240.0

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

1,11-BIS(8-QUINOLINYLOXY)-3,6,9-TRIOXAUNDECANE

Structure

Physicochemical Descriptors

Cross References