EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00988096

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00988096


InChI Key	DNBRLNRCKKEJHW-UHFFFAOYSA-N
Smiles	O=C(OCC(OC(=O)CC(=O)CCCCC)COC(=O)CC(=O)CCCCC)CC(=O)CCCCC
InChI	InChI=1/C27H44O9/c1-4-7-10-13-21(28)16-25(31)34-19-24(36-27(33)18-23(30)15-12-9-6-3)20-35-26(32)17-22(29)14-11-8-5-2/h24H,4-20H2,1-3H3

InChI Key

DNBRLNRCKKEJHW-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1/C27H44O9/c1-4-7-10-13-21(28)16-25(31)34-19-24(36-27(33)18-23(30)15-12-9-6-3)20-35-26(32)17-22(29)14-11-8-5-2/h24H,4-20H2,1-3H3

Property Name	Value
Molecular Formula	C27H44O9
Molecular Weight	512.3
AlogP	4.6
Hydrogen Bond Acceptor	9.0
Number of Rotational Bond	23.0
Polar Surface Area	130.11
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C27H44O9

Molecular Weight

512.3

AlogP

4.6

Hydrogen Bond Acceptor

9.0

Number of Rotational Bond

23.0

Polar Surface Area

130.11

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	68444-14-4
NORMAN SUSDAT
PubChem	110323

Resources

Reference

CAS NUMBER

68444-14-4

NORMAN SUSDAT

PubChem

110323

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

PROPANE-1,2,3-TRIYL TRIS(3-OXOOCTANOATE)

Structure

Physicochemical Descriptors

Cross References