EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ZVQ5ZN65M8
EPA CompTox	DTXSID40228241

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ZVQ5ZN65M8

EPA CompTox

DTXSID40228241


InChI Key	ZHTQEDBVQSVWEN-UHFFFAOYSA-N
Smiles	C(C1OC(Cc2ccccc2)OC(Cc2ccccc2)O1)c1ccccc1
InChI	InChI=1S/C24H24O3/c1-4-10-19(11-5-1)16-22-25-23(17-20-12-6-2-7-13-20)27-24(26-22)18-21-14-8-3-9-15-21/h1-15,22-24H,16-18H2/t22-,23+,24-

InChI Key

ZHTQEDBVQSVWEN-UHFFFAOYSA-N

Smiles

C(C1OC(Cc2ccccc2)OC(Cc2ccccc2)O1)c1ccccc1

InChI

InChI=1S/C24H24O3/c1-4-10-19(11-5-1)16-22-25-23(17-20-12-6-2-7-13-20)27-24(26-22)18-21-14-8-3-9-15-21/h1-15,22-24H,16-18H2/t22-,23+,24-

Property Name	Value
Molecular Formula	C24H24O3
Molecular Weight	360.17
AlogP	4.76
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	27.69
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C24H24O3

Molecular Weight

360.17

AlogP

4.76

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

27.69

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	77550-10-8
NORMAN SUSDAT
FDA SRS	ZVQ5ZN65M8
PubChem	11970644
ChemSpider	10144027.0

Resources

Reference

CAS NUMBER

77550-10-8

NORMAN SUSDAT

FDA SRS

ZVQ5ZN65M8

PubChem

11970644

ChemSpider

10144027.0

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

2,4,6-TRIBENZYL-1,3,5-TRIOXANE

Structure

Physicochemical Descriptors

Cross References