EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID1072218

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID1072218


InChI Key	QSCYGMBVVDDPGY-UHFFFAOYSA-N
Smiles	CCCCCCCC(=O)OC(COC(=O)C)COC(=O)C
InChI	InChI=1S/C15H26O6/c1-4-5-6-7-8-9-15(18)21-14(10-19-12(2)16)11-20-13(3)17/h14H,4-11H2,1-3H3

InChI Key

QSCYGMBVVDDPGY-UHFFFAOYSA-N

Smiles

CCCCCCCC(=O)OC(COC(=O)C)COC(=O)C

InChI

InChI=1S/C15H26O6/c1-4-5-6-7-8-9-15(18)21-14(10-19-12(2)16)11-20-13(3)17/h14H,4-11H2,1-3H3

Property Name	Value
Molecular Formula	C15H26O6
Molecular Weight	302.17
AlogP	2.38
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	11.0
Polar Surface Area	78.9
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C15H26O6

Molecular Weight

302.17

AlogP

2.38

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

11.0

Polar Surface Area

78.9

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	70969-71-0
NORMAN SUSDAT
PubChem	116724
ChemSpider	100260.0

Resources

Reference

CAS NUMBER

70969-71-0

NORMAN SUSDAT

PubChem

116724

ChemSpider

100260.0

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

OCTANOIC ACID, 2-(ACETYLOXY)-1-[(ACETYLOXY)METHYL]ETHYL ESTER

Structure

Physicochemical Descriptors

Cross References