EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	JP6642HY7C
EPA CompTox	DTXSID6065137

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

JP6642HY7C

EPA CompTox

DTXSID6065137


InChI Key	AEVBUGHMKXBGBL-UHFFFAOYSA-N
Smiles	CCCCCCCCCCOC(=O)CCC(=O)OCCCCCCCCCC
InChI	InChI=1S/C24H46O4/c1-3-5-7-9-11-13-15-17-21-27-23(25)19-20-24(26)28-22-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3

InChI Key

AEVBUGHMKXBGBL-UHFFFAOYSA-N

Smiles

CCCCCCCCCCOC(=O)CCC(=O)OCCCCCCCCCC

InChI

InChI=1S/C24H46O4/c1-3-5-7-9-11-13-15-17-21-27-23(25)19-20-24(26)28-22-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3

Property Name	Value
Molecular Formula	C24H46O4
Molecular Weight	398.34
AlogP	7.13
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	21.0
Polar Surface Area	52.6
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C24H46O4

Molecular Weight

398.34

AlogP

7.13

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

21.0

Polar Surface Area

52.6

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	10595-82-1
NORMAN SUSDAT
FDA SRS	JP6642HY7C
PubChem	82752
ChemSpider	74677.0

Resources

Reference

CAS NUMBER

10595-82-1

NORMAN SUSDAT

FDA SRS

JP6642HY7C

PubChem

82752

ChemSpider

74677.0

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

BUTANEDIOIC ACID, DIDECYL ESTER

Structure

Physicochemical Descriptors

Cross References