EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60700817

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60700817


InChI Key	FKFHBBZKFODURE-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCOCC(O)COC(COCCCCCCCCCCCCCCCC)COCC(O)CO
InChI	InChI=1S/C41H84O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-45-35-40(44)36-48-41(38-47-34-39(43)33-42)37-46-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-44H,3-38H2,1-2H3

InChI Key

FKFHBBZKFODURE-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCOCC(O)COC(COCCCCCCCCCCCCCCCC)COCC(O)CO

InChI

InChI=1S/C41H84O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-45-35-40(44)36-48-41(38-47-34-39(43)33-42)37-46-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-44H,3-38H2,1-2H3

Property Name	Value
Molecular Formula	C41H84O7
Molecular Weight	688.62
AlogP	10.1
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	42.0
Polar Surface Area	97.61
Heavy Atoms	48.0

Property Name

Value

Molecular Formula

C41H84O7

Molecular Weight

688.62

AlogP

10.1

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

42.0

Polar Surface Area

97.61

Heavy Atoms

48.0

Resources	Reference
CAS NUMBER	143747-72-2
NORMAN SUSDAT
PubChem	53435925
ChemSpider	23345575.0

Resources

Reference

CAS NUMBER

143747-72-2

NORMAN SUSDAT

PubChem

53435925

ChemSpider

23345575.0

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-{3-(HEXADECYLOXY)-2-[3-(HEXADECYLOXY)-2-HYDROXYPROPOXY]PROPOXY}PROPANE-1,2-DIOL

Structure

Physicochemical Descriptors

Cross References