EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID7071868

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID7071868


InChI Key	GNVCGAGVWLLEDN-UHFFFAOYSA-N
Smiles	CCOC(=O)CC(CC(=O)OCC)(OC(=O)C(=O)C)C(=O)OCC
InChI	InChI=1S/C15H22O9/c1-5-21-11(17)8-15(14(20)23-7-3,9-12(18)22-6-2)24-13(19)10(4)16/h5-9H2,1-4H3

InChI Key

GNVCGAGVWLLEDN-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C15H22O9/c1-5-21-11(17)8-15(14(20)23-7-3,9-12(18)22-6-2)24-13(19)10(4)16/h5-9H2,1-4H3

Property Name	Value
Molecular Formula	C15H22O9
Molecular Weight	346.13
AlogP	0.33
Hydrogen Bond Acceptor	9.0
Number of Rotational Bond	10.0
Polar Surface Area	122.27
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C15H22O9

Molecular Weight

346.13

AlogP

0.33

Hydrogen Bond Acceptor

9.0

Number of Rotational Bond

10.0

Polar Surface Area

122.27

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	68928-90-5
NORMAN SUSDAT
PubChem	111813
ChemSpider	95970.0

Resources

Reference

CAS NUMBER

68928-90-5

NORMAN SUSDAT

PubChem

111813

ChemSpider

95970.0

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

1,2,3-PROPANETRICARBOXYLIC ACID, 2-(1,2-DIOXOPROPOXY)-, TRIETHYL ESTER

Structure

Physicochemical Descriptors

Cross References