EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	BXCXZWPOMVONJG-UHFFFAOYSA-N
Smiles	OC(COc1cccc(OCC(O)COc2ccccc2CC=C)c1)COc1ccccc1CC=C
InChI	InChI=1S/C30H34O6/c1-3-10-23-12-5-7-16-29(23)35-21-25(31)19-33-27-14-9-15-28(18-27)34-20-26(32)22-36-30-17-8-6-13-24(30)11-4-2/h3-9,12-18,25-26,31-32H,1-2,10-11,19-22H2

InChI Key

BXCXZWPOMVONJG-UHFFFAOYSA-N

Smiles

OC(COc1cccc(OCC(O)COc2ccccc2CC=C)c1)COc1ccccc1CC=C

InChI

InChI=1S/C30H34O6/c1-3-10-23-12-5-7-16-29(23)35-21-25(31)19-33-27-14-9-15-28(18-27)34-20-26(32)22-36-30-17-8-6-13-24(30)11-4-2/h3-9,12-18,25-26,31-32H,1-2,10-11,19-22H2

Property Name	Value
Molecular Formula	C30H34O6
Molecular Weight	490.24
AlogP	4.78
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	16.0
Polar Surface Area	77.38
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C30H34O6

Molecular Weight

490.24

AlogP

4.78

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

16.0

Polar Surface Area

77.38

Heavy Atoms

36.0

Resources	Reference
NORMAN SUSDAT
PubChem	57490333

Resources

Reference

NORMAN SUSDAT

PubChem

57490333

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

1,1'-(1,3-PHENYLENEDIOXY)BIS(3-(2-(PROP-2-ENYL)PHENOXY)PROPAN-2-OL)

Structure

Physicochemical Descriptors

Cross References