EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	A5X7XPJ83Z
EPA CompTox	DTXSID7052074

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

A5X7XPJ83Z

EPA CompTox

DTXSID7052074


InChI Key	ZALVGSSYVAPZDA-UHFFFAOYSA-N
Smiles	CCCCCCCCC(OC(C)=O)OC(C)=O
InChI	InChI=1S/C13H24O4/c1-4-5-6-7-8-9-10-13(16-11(2)14)17-12(3)15/h13H,4-10H2,1-3H3

InChI Key

ZALVGSSYVAPZDA-UHFFFAOYSA-N

Smiles

CCCCCCCCC(OC(C)=O)OC(C)=O

InChI

InChI=1S/C13H24O4/c1-4-5-6-7-8-9-10-13(16-11(2)14)17-12(3)15/h13H,4-10H2,1-3H3

Property Name	Value
Molecular Formula	C13H24O4
Molecular Weight	244.17
AlogP	3.19
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	9.0
Polar Surface Area	52.6
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C13H24O4

Molecular Weight

244.17

AlogP

3.19

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

9.0

Polar Surface Area

52.6

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	39864-15-8
NORMAN SUSDAT
FDA SRS	A5X7XPJ83Z
PubChem	162000
ChemSpider	142281.0

Resources

Reference

CAS NUMBER

39864-15-8

NORMAN SUSDAT

FDA SRS

A5X7XPJ83Z

PubChem

162000

ChemSpider

142281.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

NONANEDIYL DIACETATE

Structure

Physicochemical Descriptors

Cross References