EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4X46Q4U00Z
EPA CompTox	DTXSID10866750

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4X46Q4U00Z

EPA CompTox

DTXSID10866750


InChI Key	KJMXWSCWFWQVEK-UHFFFAOYSA-N
Smiles	CC(C)CCCCCCCOC(=O)CC(C)CC(C)(C)C
InChI	InChI=1S/C19H38O2/c1-16(2)12-10-8-7-9-11-13-21-18(20)14-17(3)15-19(4,5)6/h16-17H,7-15H2,1-6H3

InChI Key

KJMXWSCWFWQVEK-UHFFFAOYSA-N

Smiles

CC(C)CCCCCCCOC(=O)CC(C)CC(C)(C)C

InChI

InChI=1S/C19H38O2/c1-16(2)12-10-8-7-9-11-13-21-18(20)14-17(3)15-19(4,5)6/h16-17H,7-15H2,1-6H3

Property Name	Value
Molecular Formula	C19H38O2
Molecular Weight	298.29
AlogP	5.99
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	11.0
Polar Surface Area	26.3
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C19H38O2

Molecular Weight

298.29

AlogP

5.99

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

11.0

Polar Surface Area

26.3

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	59231-35-5
NORMAN SUSDAT
FDA SRS	4X46Q4U00Z
PubChem	100992
ChemSpider	91241.0

Resources

Reference

CAS NUMBER

59231-35-5

NORMAN SUSDAT

FDA SRS

4X46Q4U00Z

PubChem

100992

ChemSpider

91241.0

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-, ISODECYL ESTER

Structure

Physicochemical Descriptors

Cross References