EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2E870BEW3J
EPA CompTox	DTXSID10864574

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2E870BEW3J

EPA CompTox

DTXSID10864574


InChI Key	FNDSQXMSCAOERP-UHFFFAOYSA-N
Smiles	CCC(C(=O)OCC(COC(=O)C(CC)c1ccccc1)(COC(=O)C(CC)c2ccccc2)COC(=O)C(CC)c3ccccc3)c4ccccc4
InChI	InChI=1S/C45H52O8/c1-5-37(33-21-13-9-14-22-33)41(46)50-29-45(30-51-42(47)38(6-2)34-23-15-10-16-24-34,31-52-43(48)39(7-3)35-25-17-11-18-26-35)32-53-44(49)40(8-4)36-27-19-12-20-28-36/h9-28,37-40H,5-8,29-32H2,1-4H3

InChI Key

FNDSQXMSCAOERP-UHFFFAOYSA-N

Smiles

CCC(C(=O)OCC(COC(=O)C(CC)c1ccccc1)(COC(=O)C(CC)c2ccccc2)COC(=O)C(CC)c3ccccc3)c4ccccc4

InChI

InChI=1S/C45H52O8/c1-5-37(33-21-13-9-14-22-33)41(46)50-29-45(30-51-42(47)38(6-2)34-23-15-10-16-24-34,31-52-43(48)39(7-3)35-25-17-11-18-26-35)32-53-44(49)40(8-4)36-27-19-12-20-28-36/h9-28,37-40H,5-8,29-32H2,1-4H3

Property Name	Value
Molecular Formula	C45H52O8
Molecular Weight	720.37
AlogP	8.92
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	20.0
Polar Surface Area	105.2
Heavy Atoms	53.0

Property Name

Value

Molecular Formula

C45H52O8

Molecular Weight

720.37

AlogP

8.92

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

20.0

Polar Surface Area

105.2

Heavy Atoms

53.0

Resources	Reference
CAS NUMBER	15301-67-4
NORMAN SUSDAT
FDA SRS	2E870BEW3J

Resources

Reference

CAS NUMBER

15301-67-4

NORMAN SUSDAT

FDA SRS

2E870BEW3J

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

FENERITROL

Structure

Physicochemical Descriptors

Cross References