EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3X6KWJ55R6
EPA CompTox	DTXSID70200757

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3X6KWJ55R6

EPA CompTox

DTXSID70200757


InChI Key	RSUSQCKVKWHQFM-UHFFFAOYSA-N
Smiles	CCOC(=O)C(C)(C(=O)OCC)c1ccc(cc1)C(=O)c1cccs1
InChI	InChI=1S/C19H20O5S/c1-4-23-17(21)19(3,18(22)24-5-2)14-10-8-13(9-11-14)16(20)15-7-6-12-25-15/h6-12H,4-5H2,1-3H3

InChI Key

RSUSQCKVKWHQFM-UHFFFAOYSA-N

Smiles

CCOC(=O)C(C)(C(=O)OCC)c1ccc(cc1)C(=O)c1cccs1

InChI

InChI=1S/C19H20O5S/c1-4-23-17(21)19(3,18(22)24-5-2)14-10-8-13(9-11-14)16(20)15-7-6-12-25-15/h6-12H,4-5H2,1-3H3

Property Name	Value
Molecular Formula	C19H20O5S1
Molecular Weight	360.1
AlogP	3.36
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	7.0
Polar Surface Area	69.67
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C19H20O5S1

Molecular Weight

360.1

AlogP

3.36

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

7.0

Polar Surface Area

69.67

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	52779-57-4
NORMAN SUSDAT
FDA SRS	3X6KWJ55R6
PubChem	104320
ChemSpider	94180.0

Resources

Reference

CAS NUMBER

52779-57-4

NORMAN SUSDAT

FDA SRS

3X6KWJ55R6

PubChem

104320

ChemSpider

94180.0

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

DIETHYL METHYL(4-(2-THIENYLCARBONYL)PHENYL)MALONATE

Structure

Physicochemical Descriptors

Cross References