EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	M3BNE9144J
EPA CompTox	DTXSID00865313

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

M3BNE9144J

EPA CompTox

DTXSID00865313


InChI Key	MBAGLYAOSZAUFG-UHFFFAOYSA-N
Smiles	OCC(O)COC(=O)CCCCC([O-])=O
InChI	InChI=1S/C9H16O6/c10-5-7(11)6-15-9(14)4-2-1-3-8(12)13/h7,10-11H,1-6H2,(H,12,13)/p-1

InChI Key

MBAGLYAOSZAUFG-UHFFFAOYSA-N

Smiles

OCC(O)COC(=O)CCCCC([O-])=O

InChI

InChI=1S/C9H16O6/c10-5-7(11)6-15-9(14)4-2-1-3-8(12)13/h7,10-11H,1-6H2,(H,12,13)/p-1

Property Name	Value
Molecular Formula	C9H16O6
Molecular Weight	219.09
AlogP	-1.81
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	106.89
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C9H16O6

Molecular Weight

219.09

AlogP

-1.81

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

8.0

Polar Surface Area

106.89

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	26699-71-8
NORMAN SUSDAT
FDA SRS	M3BNE9144J
PubChem	3015293
ChemSpider	2283458.0

Resources

Reference

CAS NUMBER

26699-71-8

NORMAN SUSDAT

FDA SRS

M3BNE9144J

PubChem

3015293

ChemSpider

2283458.0

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

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Structure

Physicochemical Descriptors

Cross References