EcoDrugPlus


Keyword(s):	Food Contact Chemicals ; Plastic additives
Molecule Category	Free-form
EPA CompTox	DTXSID40274041

Keyword(s):

Food Contact Chemicals ; Plastic additives

Molecule Category

Free-form

EPA CompTox

DTXSID40274041


InChI Key	WSYNAKWAAXYNMW-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCC(=O)OCC(COC(C)=O)OC(C)=O
InChI	InChI=1/C25H46O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)30-21-24(31-23(3)27)20-29-22(2)26/h24H,4-21H2,1-3H3

InChI Key

WSYNAKWAAXYNMW-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCC(=O)OCC(COC(C)=O)OC(C)=O

InChI

InChI=1/C25H46O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)30-21-24(31-23(3)27)20-29-22(2)26/h24H,4-21H2,1-3H3

Property Name	Value
Molecular Formula	C25H46O6
Molecular Weight	442.33
AlogP	6.29
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	21.0
Polar Surface Area	78.9
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C25H46O6

Molecular Weight

442.33

AlogP

6.29

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

21.0

Polar Surface Area

78.9

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	33599-07-4
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

33599-07-4

NORMAN SUSDAT

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

1,2,3-PROPANETRIOL 1-STEARATE 2,3-BISACETATE

Structure

Physicochemical Descriptors

Cross References