EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID10886039

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID10886039


InChI Key	ZKIVRAADAKTRIO-UHFFFAOYSA-N
Smiles	O=C(OCC(CO)(CO)CO)CCCCCCCCCCCCCCCCCCCCC
InChI	InChI=1/C27H54O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(31)32-25-27(22-28,23-29)24-30/h28-30H,2-25H2,1H3

InChI Key

ZKIVRAADAKTRIO-UHFFFAOYSA-N

Smiles

O=C(OCC(CO)(CO)CO)CCCCCCCCCCCCCCCCCCCCC

InChI

InChI=1/C27H54O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(31)32-25-27(22-28,23-29)24-30/h28-30H,2-25H2,1H3

Property Name	Value
Molecular Formula	C27H54O5
Molecular Weight	458.4
AlogP	6.31
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	25.0
Polar Surface Area	86.99
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C27H54O5

Molecular Weight

458.4

AlogP

6.31

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

25.0

Polar Surface Area

86.99

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	53161-46-9
NORMAN SUSDAT
PubChem	104420

Resources

Reference

CAS NUMBER

53161-46-9

NORMAN SUSDAT

PubChem

104420

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

3-HYDROXY-2,2-BIS(HYDROXYMETHYL)PROPYL DOCOSANOATE

Structure

Physicochemical Descriptors

Cross References