EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	JTLFNSMMENANMV-YPKPFQOOSA-N
Smiles	O=C(OCC(COCC=C)(COCC=C)COCC=C)C=CC(=O)OCC(COCC=C)(COCC=C)COCC=C
InChI	InChI=1/C32H48O10/c1-7-15-35-21-31(22-36-16-8-2,23-37-17-9-3)27-41-29(33)13-14-30(34)42-28-32(24-38-18-10-4,25-39-19-11-5)26-40-20-12-6/h7-14H,1-6,15-28H2

InChI Key

JTLFNSMMENANMV-YPKPFQOOSA-N

Smiles

O=C(OCC(COCC=C)(COCC=C)COCC=C)C=CC(=O)OCC(COCC=C)(COCC=C)COCC=C

InChI

InChI=1/C32H48O10/c1-7-15-35-21-31(22-36-16-8-2,23-37-17-9-3)27-41-29(33)13-14-30(34)42-28-32(24-38-18-10-4,25-39-19-11-5)26-40-20-12-6/h7-14H,1-6,15-28H2

Property Name	Value
Molecular Formula	C32H48O10
Molecular Weight	592.32
AlogP	3.82
Hydrogen Bond Acceptor	10.0
Number of Rotational Bond	30.0
Polar Surface Area	107.98
Heavy Atoms	42.0

Property Name

Value

Molecular Formula

C32H48O10

Molecular Weight

592.32

AlogP

3.82

Hydrogen Bond Acceptor

10.0

Number of Rotational Bond

30.0

Polar Surface Area

107.98

Heavy Atoms

42.0

Resources	Reference
CAS NUMBER	85661-28-5
NORMAN SUSDAT
PubChem	6432970

Resources

Reference

CAS NUMBER

85661-28-5

NORMAN SUSDAT

PubChem

6432970

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

BIS[3-(ALLYLOXY)-2,2-BIS[(ALLYLOXY)METHYL]PROPYL] MALEATE

Structure

Physicochemical Descriptors

Cross References