EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	357SRL1981
EPA CompTox	DTXSID20204144

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

357SRL1981

EPA CompTox

DTXSID20204144


InChI Key	ZAMACTJOCIFTPJ-UHFFFAOYSA-N
Smiles	CCOS(=O)(=O)c1cc(cc2cc(ccc12)C(C)(C)C)C(C)(C)C
InChI	InChI=1S/C20H28O3S/c1-8-23-24(21,22)18-13-16(20(5,6)7)12-14-11-15(19(2,3)4)9-10-17(14)18/h9-13H,8H2,1-7H3

InChI Key

ZAMACTJOCIFTPJ-UHFFFAOYSA-N

Smiles

CCOS(=O)(=O)c1cc(cc2cc(ccc12)C(C)(C)C)C(C)(C)C

InChI

InChI=1S/C20H28O3S/c1-8-23-24(21,22)18-13-16(20(5,6)7)12-14-11-15(19(2,3)4)9-10-17(14)18/h9-13H,8H2,1-7H3

Property Name	Value
Molecular Formula	C20H28O3S1
Molecular Weight	348.18
AlogP	5.16
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	43.37
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C20H28O3S1

Molecular Weight

348.18

AlogP

5.16

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

43.37

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	5560-69-0
NORMAN SUSDAT
FDA SRS	357SRL1981
PubChem	21721
ChemSpider	20416.0

Resources

Reference

CAS NUMBER

5560-69-0

NORMAN SUSDAT

FDA SRS

357SRL1981

PubChem

21721

ChemSpider

20416.0

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

ETHYL DIBUNATE

Structure

Physicochemical Descriptors

Cross References