EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10985152

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10985152


InChI Key	KCCLEAUZFNBELO-UHFFFAOYSA-N
Smiles	O=C(OC(C(=O)OCC(C)C)(CC(=O)OCC(C)C)CC(=O)OCC(C)C)C
InChI	InChI=1/C20H34O8/c1-13(2)10-25-17(22)8-20(28-16(7)21,19(24)27-12-15(5)6)9-18(23)26-11-14(3)4/h13-15H,8-12H2,1-7H3

InChI Key

KCCLEAUZFNBELO-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1/C20H34O8/c1-13(2)10-25-17(22)8-20(28-16(7)21,19(24)27-12-15(5)6)9-18(23)26-11-14(3)4/h13-15H,8-12H2,1-7H3

Property Name	Value
Molecular Formula	C20H34O8
Molecular Weight	402.23
AlogP	2.67
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	12.0
Polar Surface Area	105.2
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C20H34O8

Molecular Weight

402.23

AlogP

2.67

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

12.0

Polar Surface Area

105.2

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	66543-80-4
NORMAN SUSDAT
PubChem	3017686

Resources

Reference

CAS NUMBER

66543-80-4

NORMAN SUSDAT

PubChem

3017686

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

TRIS(2-METHYLPROPYL) 2-(ACETYLOXY)PROPANE-1,2,3-TRICARBOXYLATE

Structure

Physicochemical Descriptors

Cross References