EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID20893572

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID20893572


InChI Key	VAIGCMUJWUZYRJ-UHFFFAOYSA-N
Smiles	OC(COC(=O)C=C)COC1=CC=C(CC2=CC=C(OCC(O)COC(=O)C=C)C=C2)C=C1
InChI	InChI=1S/C25H28O8/c1-3-24(28)32-16-20(26)14-30-22-9-5-18(6-10-22)13-19-7-11-23(12-8-19)31-15-21(27)17-33-25(29)4-2/h3-12,20-21,26-27H,1-2,13-17H2

InChI Key

VAIGCMUJWUZYRJ-UHFFFAOYSA-N

Smiles

OC(COC(=O)C=C)COC1=CC=C(CC2=CC=C(OCC(O)COC(=O)C=C)C=C2)C=C1

InChI

InChI=1S/C25H28O8/c1-3-24(28)32-16-20(26)14-30-22-9-5-18(6-10-22)13-19-7-11-23(12-8-19)31-15-21(27)17-33-25(29)4-2/h3-12,20-21,26-27H,1-2,13-17H2

Property Name	Value
Molecular Formula	C25H28O8
Molecular Weight	456.18
AlogP	2.22
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	14.0
Polar Surface Area	111.52
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C25H28O8

Molecular Weight

456.18

AlogP

2.22

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

14.0

Polar Surface Area

111.52

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	64448-68-6
NORMAN SUSDAT
PubChem	115833

Resources

Reference

CAS NUMBER

64448-68-6

NORMAN SUSDAT

PubChem

115833

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

ACRYLIC ACID,METHYLENEBIS[4,1-PHENYLENEOXY(2-HYDROXY-3,1-PROPANEDIYL)] ESTER

Structure

Physicochemical Descriptors

Cross References