EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	86LT7B2XX6
EPA CompTox	DTXSID6066783

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

86LT7B2XX6

EPA CompTox

DTXSID6066783


InChI Key	YKLCWZMIZHQGFV-UHFFFAOYSA-N
Smiles	CCCCCC(=O)CC(=O)OC
InChI	InChI=1S/C9H16O3/c1-3-4-5-6-8(10)7-9(11)12-2/h3-7H2,1-2H3

InChI Key

YKLCWZMIZHQGFV-UHFFFAOYSA-N

Smiles

CCCCCC(=O)CC(=O)OC

InChI

InChI=1S/C9H16O3/c1-3-4-5-6-8(10)7-9(11)12-2/h3-7H2,1-2H3

Property Name	Value
Molecular Formula	C9H16O3
Molecular Weight	172.11
AlogP	1.7
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	43.37
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H16O3

Molecular Weight

172.11

AlogP

1.7

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

43.37

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	22348-95-4
NORMAN SUSDAT
FDA SRS	86LT7B2XX6
PubChem	89668
ChemSpider	80930.0

Resources

Reference

CAS NUMBER

22348-95-4

NORMAN SUSDAT

FDA SRS

86LT7B2XX6

PubChem

89668

ChemSpider

80930.0

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

METHYL 3-OXOOCTANOATE

Structure

Physicochemical Descriptors

Cross References