EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5V4827GL2O
EPA CompTox	DTXSID50205942

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5V4827GL2O

EPA CompTox

DTXSID50205942


InChI Key	AIVWIYIHAXBGHP-UHFFFAOYSA-N
Smiles	CCCCCCCCCc1ccccc1OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
InChI	InChI=1S/C45H84O16/c1-2-3-4-5-6-7-8-11-44-12-9-10-13-45(44)61-43-42-60-41-40-59-39-38-58-37-36-57-35-34-56-33-32-55-31-30-54-29-28-53-27-26-52-25-24-51-23-22-50-21-20-49-19-18-48-17-16-47-15-14-46/h9-10,12-13,46H,2-8,11,14-43H2,1H3

InChI Key

AIVWIYIHAXBGHP-UHFFFAOYSA-N

Smiles

CCCCCCCCCc1ccccc1OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

InChI

InChI=1S/C45H84O16/c1-2-3-4-5-6-7-8-11-44-12-9-10-13-45(44)61-43-42-60-41-40-59-39-38-58-37-36-57-35-34-56-33-32-55-31-30-54-29-28-53-27-26-52-25-24-51-23-22-50-21-20-49-19-18-48-17-16-47-15-14-46/h9-10,12-13,46H,2-8,11,14-43H2,1H3

Property Name	Value
Molecular Formula	C45H84O16
Molecular Weight	880.58
AlogP	4.58
Hydrogen Bond Acceptor	16.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	53.0
Polar Surface Area	158.68
Heavy Atoms	61.0

Property Name

Value

Molecular Formula

C45H84O16

Molecular Weight

880.58

AlogP

4.58

Hydrogen Bond Acceptor

16.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

53.0

Polar Surface Area

158.68

Heavy Atoms

61.0

Resources	Reference
CAS NUMBER	26027-38-3
NORMAN SUSDAT
FDA SRS	5V4827GL2O
PubChem	6453460
ChemSpider	4955833.0

Resources

Reference

CAS NUMBER

26027-38-3

NORMAN SUSDAT

FDA SRS

5V4827GL2O

PubChem

6453460

ChemSpider

4955833.0

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

44-(NONYLPHENOXY)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-TETRADECAOXATETRATETRACONTANOL

Structure

Physicochemical Descriptors

Cross References