EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0IK29C4889
EPA CompTox	DTXSID60215219

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0IK29C4889

EPA CompTox

DTXSID60215219


InChI Key	BIOGOMUNGWOQHV-UHFFFAOYSA-N
Smiles	CCCCCCCC(=O)OC1COC2C(COC12)OC(=O)CCCCCCC
InChI	InChI=1S/C22H38O6/c1-3-5-7-9-11-13-19(23)27-17-15-25-22-18(16-26-21(17)22)28-20(24)14-12-10-8-6-4-2/h17-18,21-22H,3-16H2,1-2H3

InChI Key

BIOGOMUNGWOQHV-UHFFFAOYSA-N

Smiles

CCCCCCCC(=O)OC1COC2C(COC12)OC(=O)CCCCCCC

InChI

InChI=1S/C22H38O6/c1-3-5-7-9-11-13-19(23)27-17-15-25-22-18(16-26-21(17)22)28-20(24)14-12-10-8-6-4-2/h17-18,21-22H,3-16H2,1-2H3

Property Name	Value
Molecular Formula	C22H38O6
Molecular Weight	398.27
AlogP	4.33
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	14.0
Polar Surface Area	71.06
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C22H38O6

Molecular Weight

398.27

AlogP

4.33

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

14.0

Polar Surface Area

71.06

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	64896-70-4
NORMAN SUSDAT
FDA SRS	0IK29C4889
PubChem	23436801
ChemSpider	8676465.0

Resources

Reference

CAS NUMBER

64896-70-4

NORMAN SUSDAT

FDA SRS

0IK29C4889

PubChem

23436801

ChemSpider

8676465.0

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

ISOSORBIDE DICAPRYLATE

Structure

Physicochemical Descriptors

Cross References