EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	QP1A5BD6K9
EPA CompTox	DTXSID60932651

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

QP1A5BD6K9

EPA CompTox

DTXSID60932651


InChI Key	SDFFNMXZRDOWAF-UHFFFAOYSA-N
Smiles	OC1=C(CCCCCCCCC2CCCCC2)C(=O)C(=O)c3ccccc13
InChI	InChI=1S/C24H32O3/c25-22-19-15-10-11-16-20(19)23(26)24(27)21(22)17-9-4-2-1-3-6-12-18-13-7-5-8-14-18/h10-11,15-16,18,21H,1-9,12-14,17H2

InChI Key

SDFFNMXZRDOWAF-UHFFFAOYSA-N

Smiles

OC1=C(CCCCCCCCC2CCCCC2)C(=O)C(=O)c3ccccc13

InChI

InChI=1S/C24H32O3/c25-22-19-15-10-11-16-20(19)23(26)24(27)21(22)17-9-4-2-1-3-6-12-18-13-7-5-8-14-18/h10-11,15-16,18,21H,1-9,12-14,17H2

Property Name	Value
Molecular Formula	C24H32O3
Molecular Weight	368.24
AlogP	5.95
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	9.0
Polar Surface Area	51.21
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C24H32O3

Molecular Weight

368.24

AlogP

5.95

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

9.0

Polar Surface Area

51.21

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	14561-42-3
NORMAN SUSDAT
FDA SRS	QP1A5BD6K9

Resources

Reference

CAS NUMBER

14561-42-3

NORMAN SUSDAT

FDA SRS

QP1A5BD6K9

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

MENOCTONE

Structure

Physicochemical Descriptors

Cross References