EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	D5KZQ9F29Q
EPA CompTox	DTXSID1069326

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

D5KZQ9F29Q

EPA CompTox

DTXSID1069326


InChI Key	WQXWDMWCSZQRFW-UHFFFAOYSA-N
Smiles	CC(C)(C)CC(C)(C)OOC(=O)COc1ccccc1
InChI	InChI=1S/C16H24O4/c1-15(2,3)12-16(4,5)20-19-14(17)11-18-13-9-7-6-8-10-13/h6-10H,11-12H2,1-5H3

InChI Key

WQXWDMWCSZQRFW-UHFFFAOYSA-N

Smiles

CC(C)(C)CC(C)(C)OOC(=O)COc1ccccc1

InChI

InChI=1S/C16H24O4/c1-15(2,3)12-16(4,5)20-19-14(17)11-18-13-9-7-6-8-10-13/h6-10H,11-12H2,1-5H3

Property Name	Value
Molecular Formula	C16H24O4
Molecular Weight	280.17
AlogP	3.76
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	6.0
Polar Surface Area	44.76
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C16H24O4

Molecular Weight

280.17

AlogP

3.76

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

6.0

Polar Surface Area

44.76

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	59382-51-3
NORMAN SUSDAT
FDA SRS	D5KZQ9F29Q
PubChem	101031
ChemSpider	19975136.0

Resources

Reference

CAS NUMBER

59382-51-3

NORMAN SUSDAT

FDA SRS

D5KZQ9F29Q

PubChem

101031

ChemSpider

19975136.0

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

ETHANEPEROXOIC ACID, PHENOXY-, 1,1,3,3-TETRAMETHYLBUTYL ESTER

Structure

Physicochemical Descriptors

Cross References