EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3VA7UY1XFK
EPA CompTox	DTXSID90194407

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3VA7UY1XFK

EPA CompTox

DTXSID90194407


InChI Key	UMHIOUCCNOWTEQ-UHFFFAOYSA-N
Smiles	CC1CCC(CC1)OC(=O)CCCCC(=O)OC1CCC(C)CC1
InChI	InChI=1S/C20H34O4/c1-15-7-11-17(12-8-15)23-19(21)5-3-4-6-20(22)24-18-13-9-16(2)10-14-18/h15-18H,3-14H2,1-2H3/t15-,16-,17-,18-

InChI Key

UMHIOUCCNOWTEQ-UHFFFAOYSA-N

Smiles

CC1CCC(CC1)OC(=O)CCCCC(=O)OC1CCC(C)CC1

InChI

InChI=1S/C20H34O4/c1-15-7-11-17(12-8-15)23-19(21)5-3-4-6-20(22)24-18-13-9-16(2)10-14-18/h15-18H,3-14H2,1-2H3/t15-,16-,17-,18-

Property Name	Value
Molecular Formula	C20H34O4
Molecular Weight	338.25
AlogP	4.79
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	7.0
Polar Surface Area	52.6
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C20H34O4

Molecular Weight

338.25

AlogP

4.79

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

7.0

Polar Surface Area

52.6

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	41544-42-7
NORMAN SUSDAT
FDA SRS	3VA7UY1XFK
PubChem	3047819
ChemSpider	2310132.0

Resources

Reference

CAS NUMBER

41544-42-7

NORMAN SUSDAT

FDA SRS

3VA7UY1XFK

PubChem

3047819

ChemSpider

2310132.0

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

BIS(4-METHYLCYCLOHEXYL) ADIPATE

Structure

Physicochemical Descriptors

Cross References