EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10204198

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10204198


InChI Key	GZJYBYBQDJAIJV-UHFFFAOYSA-N
Smiles	CCCCCCCC(=O)OCC(CO)(CO)COC(=O)CCCCCCC
InChI	InChI=1S/C21H40O6/c1-3-5-7-9-11-13-19(24)26-17-21(15-22,16-23)18-27-20(25)14-12-10-8-6-4-2/h22-23H,3-18H2,1-2H3

InChI Key

GZJYBYBQDJAIJV-UHFFFAOYSA-N

Smiles

CCCCCCCC(=O)OCC(CO)(CO)COC(=O)CCCCCCC

InChI

InChI=1S/C21H40O6/c1-3-5-7-9-11-13-19(24)26-17-21(15-22,16-23)18-27-20(25)14-12-10-8-6-4-2/h22-23H,3-18H2,1-2H3

Property Name	Value
Molecular Formula	C21H40O6
Molecular Weight	388.28
AlogP	3.76
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	18.0
Polar Surface Area	93.06
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C21H40O6

Molecular Weight

388.28

AlogP

3.76

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

18.0

Polar Surface Area

93.06

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	55680-37-0
NORMAN SUSDAT
PubChem	11618009
ChemSpider	9792758.0

Resources

Reference

CAS NUMBER

55680-37-0

NORMAN SUSDAT

PubChem

11618009

ChemSpider

9792758.0

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, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

2,2-BIS(HYDROXYMETHYL)-1,3-PROPANEDIYL DIOCTANOATE

Structure

Physicochemical Descriptors

Cross References