EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80232140

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80232140


InChI Key	KYNPKSWIHZBHHN-UHFFFAOYSA-N
Smiles	CCC(=O)OCC(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(COC(=O)CC)COC(=O)CC
InChI	InChI=1S/C28H40O13/c1-7-21(29)36-15-27(16-37-22(30)8-2,17-38-23(31)9-3)13-35-14-28(18-39-24(32)10-4,19-40-25(33)11-5)20-41-26(34)12-6/h7-9H,1-3,10-20H2,4-6H3

InChI Key

KYNPKSWIHZBHHN-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C28H40O13/c1-7-21(29)36-15-27(16-37-22(30)8-2,17-38-23(31)9-3)13-35-14-28(18-39-24(32)10-4,19-40-25(33)11-5)20-41-26(34)12-6/h7-9H,1-3,10-20H2,4-6H3

Property Name	Value
Molecular Formula	C28H40O13
Molecular Weight	584.25
AlogP	2.02
Hydrogen Bond Acceptor	13.0
Number of Rotational Bond	22.0
Polar Surface Area	167.03
Heavy Atoms	41.0

Property Name

Value

Molecular Formula

C28H40O13

Molecular Weight

584.25

AlogP

2.02

Hydrogen Bond Acceptor

13.0

Number of Rotational Bond

22.0

Polar Surface Area

167.03

Heavy Atoms

41.0

Resources	Reference
CAS NUMBER	83045-06-1
NORMAN SUSDAT
PubChem	56843048
ChemSpider	35789057.0

Resources

Reference

CAS NUMBER

83045-06-1

NORMAN SUSDAT

PubChem

56843048

ChemSpider

35789057.0

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

TRIACRYLIC ACID, TRIESTER WITH 2,2'-(OXYBIS(METHYLENE))BIS(2-(HYDROXYMETHYL)PROPANE-1,3-DIOL) TRIPROPIONATE

Structure

Physicochemical Descriptors

Cross References