EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID4066593

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID4066593


InChI Key	NRPWCKZJQUDHFY-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCOCCOCCOCCOCCO[P](O)(=O)OCCOCCOCCOCCOCCCCCCCCCCCC
InChI	InChI=1S/C40H83O12P/c1-3-5-7-9-11-13-15-17-19-21-23-43-25-27-45-29-31-47-33-35-49-37-39-51-53(41,42)52-40-38-50-36-34-48-32-30-46-28-26-44-24-22-20-18-16-14-12-10-8-6-4-2/h3-40H2,1-2H3,(H,41,42)

InChI Key

NRPWCKZJQUDHFY-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCOCCOCCOCCOCCO[P](O)(=O)OCCOCCOCCOCCOCCCCCCCCCCCC

InChI

InChI=1S/C40H83O12P/c1-3-5-7-9-11-13-15-17-19-21-23-43-25-27-45-29-31-47-33-35-49-37-39-51-53(41,42)52-40-38-50-36-34-48-32-30-46-28-26-44-24-22-20-18-16-14-12-10-8-6-4-2/h3-40H2,1-2H3,(H,41,42)

Property Name	Value
Molecular Formula	C40H83O12P1
Molecular Weight	786.56
AlogP	9.09
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	48.0
Polar Surface Area	129.6
Heavy Atoms	53.0

Property Name

Value

Molecular Formula

C40H83O12P1

Molecular Weight

786.56

AlogP

9.09

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

48.0

Polar Surface Area

129.6

Heavy Atoms

53.0

Resources	Reference
CAS NUMBER	20297-05-6
NORMAN SUSDAT
PubChem	88479
ChemSpider	79830.0

Resources

Reference

CAS NUMBER

20297-05-6

NORMAN SUSDAT

PubChem

88479

ChemSpider

79830.0

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-TETRAOXATETRACOSAN-1-OL, HYDROGEN PHOSPHATE

Structure

Physicochemical Descriptors

Cross References