EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	C2F7JHI12L
EPA CompTox	DTXSID2027094

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

C2F7JHI12L

EPA CompTox

DTXSID2027094


InChI Key	ZDVFAKWEMOAQQR-UHFFFAOYSA-N
Smiles	CCCCC(CC)COC(=O)CC(O)C(=O)OCC(CC)CCCC
InChI	InChI=1S/C20H38O5/c1-5-9-11-16(7-3)14-24-19(22)13-18(21)20(23)25-15-17(8-4)12-10-6-2/h16-18,21H,5-15H2,1-4H3

InChI Key

ZDVFAKWEMOAQQR-UHFFFAOYSA-N

Smiles

CCCCC(CC)COC(=O)CC(O)C(=O)OCC(CC)CCCC

InChI

InChI=1S/C20H38O5/c1-5-9-11-16(7-3)14-24-19(22)13-18(21)20(23)25-15-17(8-4)12-10-6-2/h16-18,21H,5-15H2,1-4H3

Property Name	Value
Molecular Formula	C20H38O5
Molecular Weight	358.27
AlogP	4.26
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	15.0
Polar Surface Area	72.83
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C20H38O5

Molecular Weight

358.27

AlogP

4.26

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

15.0

Polar Surface Area

72.83

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	142-16-5
NORMAN SUSDAT
FDA SRS	C2F7JHI12L
PubChem	92070
ChemSpider	83128.0

Resources

Reference

CAS NUMBER

142-16-5

NORMAN SUSDAT

FDA SRS

C2F7JHI12L

PubChem

92070

ChemSpider

83128.0

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

DIETHYLHEXYL MALATE

Structure

Physicochemical Descriptors

Cross References