EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID40143864

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID40143864


InChI Key	VOJSRSKBOJBZEK-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCC1=C(O)C(=O)C=C(OC)C1=O
InChI	InChI=1S/C25H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(27)22(26)20-23(29-2)25(21)28/h20,27H,3-19H2,1-2H3

InChI Key

VOJSRSKBOJBZEK-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCC1=C(O)C(=O)C=C(OC)C1=O

InChI

InChI=1S/C25H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(27)22(26)20-23(29-2)25(21)28/h20,27H,3-19H2,1-2H3

Property Name	Value
Molecular Formula	C25H42O4
Molecular Weight	406.31
AlogP	7.13
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	18.0
Polar Surface Area	63.6
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C25H42O4

Molecular Weight

406.31

AlogP

7.13

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

18.0

Polar Surface Area

63.6

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	101339-26-8
NORMAN SUSDAT
PubChem	127797
ChemSpider	113353.0

Resources

Reference

CAS NUMBER

101339-26-8

NORMAN SUSDAT

PubChem

127797

ChemSpider

113353.0

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

IRISOQUIN

Structure

Physicochemical Descriptors

Cross References