EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	J8T3X564IH
EPA CompTox	DTXSID3064720

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

J8T3X564IH

EPA CompTox

DTXSID3064720


InChI Key	XFKBBSZEQRFVSL-UHFFFAOYSA-N
Smiles	CC(C)OC(=O)CCCCCCCCC(=O)OC(C)C
InChI	InChI=1S/C16H30O4/c1-13(2)19-15(17)11-9-7-5-6-8-10-12-16(18)20-14(3)4/h13-14H,5-12H2,1-4H3

InChI Key

XFKBBSZEQRFVSL-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C16H30O4/c1-13(2)19-15(17)11-9-7-5-6-8-10-12-16(18)20-14(3)4/h13-14H,5-12H2,1-4H3

Property Name	Value
Molecular Formula	C16H30O4
Molecular Weight	286.21
AlogP	4.01
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	11.0
Polar Surface Area	52.6
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C16H30O4

Molecular Weight

286.21

AlogP

4.01

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

11.0

Polar Surface Area

52.6

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	7491-02-3
NORMAN SUSDAT
FDA SRS	J8T3X564IH
PubChem	24096
ChemSpider	22526.0

Resources

Reference

CAS NUMBER

7491-02-3

NORMAN SUSDAT

FDA SRS

J8T3X564IH

PubChem

24096

ChemSpider

22526.0

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

DECANEDIOIC ACID, BIS(1-METHYLETHYL) ESTER

Structure

Physicochemical Descriptors

Cross References