EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	S4V5BS6GCX
EPA CompTox	DTXSID80962298

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

S4V5BS6GCX

EPA CompTox

DTXSID80962298


InChI Key	UIVPNOBLHXUKDX-UHFFFAOYSA-N
Smiles	CC(CCOC(=O)CC(C)CC(C)(C)C)CC(C)(C)C
InChI	InChI=1S/C18H36O2/c1-14(12-17(3,4)5)9-10-20-16(19)11-15(2)13-18(6,7)8/h14-15H,9-13H2,1-8H3

InChI Key

UIVPNOBLHXUKDX-UHFFFAOYSA-N

Smiles

CC(CCOC(=O)CC(C)CC(C)(C)C)CC(C)(C)C

InChI

InChI=1S/C18H36O2/c1-14(12-17(3,4)5)9-10-20-16(19)11-15(2)13-18(6,7)8/h14-15H,9-13H2,1-8H3

Property Name	Value
Molecular Formula	C18H36O2
Molecular Weight	284.27
AlogP	5.45
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	26.3
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C18H36O2

Molecular Weight

284.27

AlogP

5.45

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

26.3

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	42131-25-9
NORMAN SUSDAT
FDA SRS	S4V5BS6GCX
PubChem	100986
ChemSpider	91236.0

Resources

Reference

CAS NUMBER

42131-25-9

NORMAN SUSDAT

FDA SRS

S4V5BS6GCX

PubChem

100986

ChemSpider

91236.0

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

HEXANOIC ACID, 3,5,5-TRIMETHYL-, 3,5,5-TRIMETHYLHEXYL ESTER

Structure

Physicochemical Descriptors

Cross References