EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID7070426

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID7070426


InChI Key	CXJNUUJXSIVKDP-UHFFFAOYSA-N
Smiles	CCCCCCCCCc1ccccc1OCCOCCOCCOCCOCCOCCOP(=O)(O)OCCOCCOCCOCCOCCOCCOc1c(CCCCCCCCC)cccc1
InChI	InChI=1S/C54H95O16P/c1-3-5-7-9-11-13-15-21-51-23-17-19-25-53(51)67-47-43-63-39-35-59-31-27-57-29-33-61-37-41-65-45-49-69-71(55,56)70-50-46-66-42-38-62-34-30-58-28-32-60-36-40-64-44-48-68-54-26-20-18-24-52(54)22-16-14-12-10-8-6-4-2/h17-20,23-26H,3-16,21-22,27-50H2,1-2H3,(H,55,56)

InChI Key

CXJNUUJXSIVKDP-UHFFFAOYSA-N

Smiles

CCCCCCCCCc1ccccc1OCCOCCOCCOCCOCCOCCOP(=O)(O)OCCOCCOCCOCCOCCOCCOc1c(CCCCCCCCC)cccc1

InChI

InChI=1S/C54H95O16P/c1-3-5-7-9-11-13-15-21-51-23-17-19-25-53(51)67-47-43-63-39-35-59-31-27-57-29-33-61-37-41-65-45-49-69-71(55,56)70-50-46-66-42-38-62-34-30-58-28-32-60-36-40-64-44-48-68-54-26-20-18-24-52(54)22-16-14-12-10-8-6-4-2/h17-20,23-26H,3-16,21-22,27-50H2,1-2H3,(H,55,56)

Property Name	Value
Molecular Formula	C54H95O16P1
Molecular Weight	1030.64
AlogP	10.03
Hydrogen Bond Acceptor	15.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	56.0
Polar Surface Area	166.52
Heavy Atoms	71.0

Property Name

Value

Molecular Formula

C54H95O16P1

Molecular Weight

1030.64

AlogP

10.03

Hydrogen Bond Acceptor

15.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

56.0

Polar Surface Area

166.52

Heavy Atoms

71.0

Resources	Reference
CAS NUMBER	66172-79-0
NORMAN SUSDAT
PubChem	105315
ChemSpider	94998.0

Resources

Reference

CAS NUMBER

66172-79-0

NORMAN SUSDAT

PubChem

105315

ChemSpider

94998.0

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-PENTAOXAHEPTADECAN-1-OL, 17-(NONYLPHENOXY)-, HYDROGEN PHOSPHATE

Structure

Physicochemical Descriptors

Cross References