EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60961986

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60961986


InChI Key	XGSMOSALSJBVLR-UHFFFAOYSA-N
Smiles	O=C(OCC)C(C(=O)OCC)(CC1=CC=CC=2C=CC=CC21)CC3OCCC3
InChI	InChI=1/C23H28O5/c1-3-26-21(24)23(22(25)27-4-2,16-19-12-8-14-28-19)15-18-11-7-10-17-9-5-6-13-20(17)18/h5-7,9-11,13,19H,3-4,8,12,14-16H2,1-2H3

InChI Key

XGSMOSALSJBVLR-UHFFFAOYSA-N

Smiles

O=C(OCC)C(C(=O)OCC)(CC1=CC=CC=2C=CC=CC21)CC3OCCC3

InChI

InChI=1/C23H28O5/c1-3-26-21(24)23(22(25)27-4-2,16-19-12-8-14-28-19)15-18-11-7-10-17-9-5-6-13-20(17)18/h5-7,9-11,13,19H,3-4,8,12,14-16H2,1-2H3

Property Name	Value
Molecular Formula	C23H28O5
Molecular Weight	384.19
AlogP	4.06
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	8.0
Polar Surface Area	61.83
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C23H28O5

Molecular Weight

384.19

AlogP

4.06

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

8.0

Polar Surface Area

61.83

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	41790-27-6
NORMAN SUSDAT
PubChem	14374334

Resources

Reference

CAS NUMBER

41790-27-6

NORMAN SUSDAT

PubChem

14374334

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

DIETHYL (1-NAPHTHYLMETHYL)TETRAHYDROFURFURYLMALONATE

Structure

Physicochemical Descriptors

Cross References