EcoDrugPlus


Keyword(s):	Food Contact Chemicals ; Plastic additives
Molecule Category	Free-form
EPA CompTox	DTXSID20893259

Keyword(s):

Food Contact Chemicals ; Plastic additives

Molecule Category

Free-form

EPA CompTox

DTXSID20893259


InChI Key	ZQYCVIGMGPFQQS-UHFFFAOYSA-N
Smiles	CCCCC(=O)OCC(COC(=O)CCCC)(COC(=O)CCCC)COC(=O)CCCC
InChI	InChI=1S/C25H44O8/c1-5-9-13-21(26)30-17-25(18-31-22(27)14-10-6-2,19-32-23(28)15-11-7-3)20-33-24(29)16-12-8-4/h5-20H2,1-4H3

InChI Key

ZQYCVIGMGPFQQS-UHFFFAOYSA-N

Smiles

CCCCC(=O)OCC(COC(=O)CCCC)(COC(=O)CCCC)COC(=O)CCCC

InChI

InChI=1S/C25H44O8/c1-5-9-13-21(26)30-17-25(18-31-22(27)14-10-6-2,19-32-23(28)15-11-7-3)20-33-24(29)16-12-8-4/h5-20H2,1-4H3

Property Name	Value
Molecular Formula	C25H44O8
Molecular Weight	472.3
AlogP	4.91
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	20.0
Polar Surface Area	105.2
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C25H44O8

Molecular Weight

472.3

AlogP

4.91

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

20.0

Polar Surface Area

105.2

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	15834-04-5
NORMAN SUSDAT
PubChem	85131
ChemSpider	76779.0

Resources

Reference

CAS NUMBER

15834-04-5

NORMAN SUSDAT

PubChem

85131

ChemSpider

76779.0

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

PENTAERYTHRITOL TETRAPENTANOATE

Structure

Physicochemical Descriptors

Cross References