EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	F45CUU13IA
EPA CompTox	DTXSID20194354

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

F45CUU13IA

EPA CompTox

DTXSID20194354


InChI Key	LPEPQDSUFATBAM-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCC(C(=O)OCC)C(=O)OCC
InChI	InChI=1S/C23H44O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22(24)26-5-2)23(25)27-6-3/h21H,4-20H2,1-3H3

InChI Key

LPEPQDSUFATBAM-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCC(C(=O)OCC)C(=O)OCC

InChI

InChI=1S/C23H44O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22(24)26-5-2)23(25)27-6-3/h21H,4-20H2,1-3H3

Property Name	Value
Molecular Formula	C23H44O4
Molecular Weight	384.32
AlogP	6.6
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	19.0
Polar Surface Area	52.6
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C23H44O4

Molecular Weight

384.32

AlogP

6.6

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

19.0

Polar Surface Area

52.6

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	41433-81-2
NORMAN SUSDAT
FDA SRS	F45CUU13IA
PubChem	96432
ChemSpider	87053.0

Resources

Reference

CAS NUMBER

41433-81-2

NORMAN SUSDAT

FDA SRS

F45CUU13IA

PubChem

96432

ChemSpider

87053.0

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

DIETHYL CETYLMALONATE

Structure

Physicochemical Descriptors

Cross References