EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID2070427

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID2070427


InChI Key	BNRFIASCHNQOIV-UHFFFAOYSA-N
Smiles	CCCCCCCCCc1ccccc1OCCOCCOCCOCCOCCOCCOCCOCCOCCO[P](O)(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOc2ccccc2CCCCCCCCC
InChI	InChI=1S/C66H119O22P/c1-3-5-7-9-11-13-15-21-63-23-17-19-25-65(63)85-59-55-81-51-47-77-43-39-73-35-31-69-27-29-71-33-37-75-41-45-79-49-53-83-57-61-87-89(67,68)88-62-58-84-54-50-80-46-42-76-38-34-72-30-28-70-32-36-74-40-44-78-48-52-82-56-60-86-66-26-20-18-24-64(66)22-16-14-12-10-8-6-4-2/h17-20,23-26H,3-16,21-22,27-62H2,1-2H3,(H,67,68)

InChI Key

BNRFIASCHNQOIV-UHFFFAOYSA-N

Smiles

CCCCCCCCCc1ccccc1OCCOCCOCCOCCOCCOCCOCCOCCOCCO[P](O)(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOc2ccccc2CCCCCCCCC

InChI

InChI=1S/C66H119O22P/c1-3-5-7-9-11-13-15-21-63-23-17-19-25-65(63)85-59-55-81-51-47-77-43-39-73-35-31-69-27-29-71-33-37-75-41-45-79-49-53-83-57-61-87-89(67,68)88-62-58-84-54-50-80-46-42-76-38-34-72-30-28-70-32-36-74-40-44-78-48-52-82-56-60-86-66-26-20-18-24-64(66)22-16-14-12-10-8-6-4-2/h17-20,23-26H,3-16,21-22,27-62H2,1-2H3,(H,67,68)

Property Name	Value
Molecular Formula	C66H119O22P1
Molecular Weight	1294.79
AlogP	10.13
Hydrogen Bond Acceptor	21.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	74.0
Polar Surface Area	221.9
Heavy Atoms	89.0

Property Name

Value

Molecular Formula

C66H119O22P1

Molecular Weight

1294.79

AlogP

10.13

Hydrogen Bond Acceptor

21.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

74.0

Polar Surface Area

221.9

Heavy Atoms

89.0

Resources	Reference
CAS NUMBER	66172-82-5
NORMAN SUSDAT
PubChem	105316
ChemSpider	94999.0

Resources

Reference

CAS NUMBER

66172-82-5

NORMAN SUSDAT

PubChem

105316

ChemSpider

94999.0

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-OCTAOXAHEXACOSAN-1-OL, 26-(NONYLPHENOXY)-, HYDROGEN PHOSPHATE

Structure

Physicochemical Descriptors

Cross References