EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ZYU8S7C4T7
EPA CompTox	DTXSID9067566

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ZYU8S7C4T7

EPA CompTox

DTXSID9067566


InChI Key	AXTPGRJJIGEOOY-UHFFFAOYSA-N
Smiles	CCCCCCCCCC(=O)OCC(C)C
InChI	InChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-11-14(15)16-12-13(2)3/h13H,4-12H2,1-3H3

InChI Key

AXTPGRJJIGEOOY-UHFFFAOYSA-N

Smiles

CCCCCCCCCC(=O)OCC(C)C

InChI

InChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-11-14(15)16-12-13(2)3/h13H,4-12H2,1-3H3

Property Name	Value
Molecular Formula	C14H28O2
Molecular Weight	228.21
AlogP	4.33
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	10.0
Polar Surface Area	26.3
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C14H28O2

Molecular Weight

228.21

AlogP

4.33

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

10.0

Polar Surface Area

26.3

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	30673-38-2
NORMAN SUSDAT
FDA SRS	ZYU8S7C4T7
PubChem	121738
ChemSpider	108620.0

Resources

Reference

CAS NUMBER

30673-38-2

NORMAN SUSDAT

FDA SRS

ZYU8S7C4T7

PubChem

121738

ChemSpider

108620.0

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

ISOBUTYL DECANOATE

Structure

Physicochemical Descriptors

Cross References