EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20881035

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20881035


InChI Key	PPMWSSPEDSJIAS-UHFFFAOYSA-N
Smiles	CCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCC
InChI	InChI=1S/C40H82O15/c1-3-5-7-9-11-41-13-15-43-17-19-45-21-23-47-25-27-49-29-31-51-33-35-53-37-39-55-40-38-54-36-34-52-32-30-50-28-26-48-24-22-46-20-18-44-16-14-42-12-10-8-6-4-2/h3-40H2,1-2H3

InChI Key

PPMWSSPEDSJIAS-UHFFFAOYSA-N

Smiles

CCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCC

InChI

InChI=1S/C40H82O15/c1-3-5-7-9-11-41-13-15-43-17-19-45-21-23-47-25-27-49-29-31-51-33-35-53-37-39-55-40-38-54-36-34-52-32-30-50-28-26-48-24-22-46-20-18-44-16-14-42-12-10-8-6-4-2/h3-40H2,1-2H3

Property Name	Value
Molecular Formula	C40H82O15
Molecular Weight	802.57
AlogP	4.4
Hydrogen Bond Acceptor	15.0
Number of Rotational Bond	52.0
Polar Surface Area	138.45
Heavy Atoms	55.0

Property Name

Value

Molecular Formula

C40H82O15

Molecular Weight

802.57

AlogP

4.4

Hydrogen Bond Acceptor

15.0

Number of Rotational Bond

52.0

Polar Surface Area

138.45

Heavy Atoms

55.0

Resources	Reference
NORMAN SUSDAT
ChemSpider	8923258.0

Resources

Reference

NORMAN SUSDAT

ChemSpider

8923258.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

3,6,9,12,15,18,21,24,27,30,33,36,39,42-TETRADECAOXATETRAPENTACONTAN-1-OL

Structure

Physicochemical Descriptors

Cross References