EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9X489RQ5R4
EPA CompTox	DTXSID80169987

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9X489RQ5R4

EPA CompTox

DTXSID80169987


InChI Key	GEPSNGQKRLULHW-UHFFFAOYSA-N
Smiles	COc1ccc(c(OC)c1)C(O)(c1ccc(OC)cc1OC)c1c(OC)cccc1
InChI	InChI=1S/C24H26O6/c1-26-16-10-12-19(22(14-16)29-4)24(25,18-8-6-7-9-21(18)28-3)20-13-11-17(27-2)15-23(20)30-5/h6-15,25H,1-5H3

InChI Key

GEPSNGQKRLULHW-UHFFFAOYSA-N

Smiles

COc1ccc(c(OC)c1)C(O)(c1ccc(OC)cc1OC)c1c(OC)cccc1

InChI

InChI=1S/C24H26O6/c1-26-16-10-12-19(22(14-16)29-4)24(25,18-8-6-7-9-21(18)28-3)20-13-11-17(27-2)15-23(20)30-5/h6-15,25H,1-5H3

Property Name	Value
Molecular Formula	C24H26O6
Molecular Weight	410.17
AlogP	4.01
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	66.38
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C24H26O6

Molecular Weight

410.17

AlogP

4.01

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

66.38

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	1755-51-7
NORMAN SUSDAT
FDA SRS	9X489RQ5R4
PubChem	74466
ChemSpider	67053.0

Resources

Reference

CAS NUMBER

1755-51-7

NORMAN SUSDAT

FDA SRS

9X489RQ5R4

PubChem

74466

ChemSpider

67053.0

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'',4,4'-PENTAMETHOXYTRITYL ALCOHOL

Structure

Physicochemical Descriptors

Cross References