EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	28MVQ8K35H
EPA CompTox	DTXSID40240089

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

28MVQ8K35H

EPA CompTox

DTXSID40240089


InChI Key	GUGANXZUIVXJBG-UHFFFAOYSA-N
Smiles	CCCCCCCCCOC(Cc1ccccc1)OCCCCCCCCC
InChI	InChI=1S/C26H46O2/c1-3-5-7-9-11-13-18-22-27-26(24-25-20-16-15-17-21-25)28-23-19-14-12-10-8-6-4-2/h15-17,20-21,26H,3-14,18-19,22-24H2,1-2H3

InChI Key

GUGANXZUIVXJBG-UHFFFAOYSA-N

Smiles

CCCCCCCCCOC(Cc1ccccc1)OCCCCCCCCC

InChI

InChI=1S/C26H46O2/c1-3-5-7-9-11-13-18-22-27-26(24-25-20-16-15-17-21-25)28-23-19-14-12-10-8-6-4-2/h15-17,20-21,26H,3-14,18-19,22-24H2,1-2H3

Property Name	Value
Molecular Formula	C26H46O2
Molecular Weight	390.35
AlogP	8.09
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	20.0
Polar Surface Area	18.46
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C26H46O2

Molecular Weight

390.35

AlogP

8.09

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

20.0

Polar Surface Area

18.46

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	93981-53-4
NORMAN SUSDAT
FDA SRS	28MVQ8K35H
PubChem	3023163
ChemSpider	2289452.0

Resources

Reference

CAS NUMBER

93981-53-4

NORMAN SUSDAT

FDA SRS

28MVQ8K35H

PubChem

3023163

ChemSpider

2289452.0

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-BIS(NONYLOXY)ETHYL)BENZENE

Structure

Physicochemical Descriptors

Cross References