EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90887206

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90887206


InChI Key	BDZYZYHOKNHVQI-UHFFFAOYSA-N
Smiles	CC(CCC=C(C)C)CC(OCCc1ccccc1)OCCc2ccccc2
InChI	InChI=1S/C26H36O2/c1-22(2)11-10-12-23(3)21-26(27-19-17-24-13-6-4-7-14-24)28-20-18-25-15-8-5-9-16-25/h4-9,11,13-16,23,26H,10,12,17-21H2,1-3H3

InChI Key

BDZYZYHOKNHVQI-UHFFFAOYSA-N

Smiles

CC(CCC=C(C)C)CC(OCCc1ccccc1)OCCc2ccccc2

InChI

InChI=1S/C26H36O2/c1-22(2)11-10-12-23(3)21-26(27-19-17-24-13-6-4-7-14-24)28-20-18-25-15-8-5-9-16-25/h4-9,11,13-16,23,26H,10,12,17-21H2,1-3H3

Property Name	Value
Molecular Formula	C26H36O2
Molecular Weight	380.27
AlogP	6.6
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	13.0
Polar Surface Area	18.46
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C26H36O2

Molecular Weight

380.27

AlogP

6.6

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

13.0

Polar Surface Area

18.46

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	68140-52-3
NORMAN SUSDAT
PubChem	109168
ChemSpider	98164.0

Resources

Reference

CAS NUMBER

68140-52-3

NORMAN SUSDAT

PubChem

109168

ChemSpider

98164.0

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, 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

BENZENE, 1,1'-[(3,7-DIMETHYL-6-OCTEN-1-YLIDENE)BIS(OXY-2,1-ETHANEDIYL)]BIS-

Structure

Physicochemical Descriptors

Cross References