EcoDrugPlus


Synonyms	Ecabet Ecabet sodium
Status
Molecule Category	Free-form
UNII	2K02669KWP
EPA CompTox	DTXSID7046881

Synonyms

Ecabet

Ecabet sodium

Status

Molecule Category

Free-form

UNII

2K02669KWP

EPA CompTox

DTXSID7046881


InChI Key	IWCWQNVIUXZOMJ-MISYRCLQSA-N
Smiles	CC(C)c1cc2c(cc1S(=O)(=O)O)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2
InChI	InChI=1S/C20H28O5S/c1-12(2)14-10-13-6-7-17-19(3,8-5-9-20(17,4)18(21)22)15(13)11-16(14)26(23,24)25/h10-12,17H,5-9H2,1-4H3,(H,21,22)(H,23,24,25)/t17-,19-,20-/m1/s1

InChI Key

IWCWQNVIUXZOMJ-MISYRCLQSA-N

Smiles

CC(C)c1cc2c(cc1S(=O)(=O)O)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2

InChI

InChI=1S/C20H28O5S/c1-12(2)14-10-13-6-7-17-19(3,8-5-9-20(17,4)18(21)22)15(13)11-16(14)26(23,24)25/h10-12,17H,5-9H2,1-4H3,(H,21,22)(H,23,24,25)/t17-,19-,20-/m1/s1

Property Name	Value
Molecular Formula	C20H28O5S
Molecular Weight	380.51
AlogP	4.15
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	91.67
Molecular species	ACID
Aromatic Rings	1.0
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C20H28O5S

Molecular Weight

380.51

AlogP

4.15

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

91.67

Molecular species

ACID

Aromatic Rings

1.0

Heavy Atoms

26.0

Resources	Reference
ChEBI	135593
ChEMBL	CHEMBL2104585
DrugBank	DB05265
DrugCentral	981
FDA SRS	2K02669KWP
Human Metabolome Database	HMDB0015613
PharmGKB	PA165958350
PubChem	65781
SureChEMBL	SCHEMBL373030
ZINC	ZINC000003779720

Resources

Reference

ChEBI

ChEMBL

DrugBank

DrugCentral

FDA SRS

Human Metabolome Database

PharmGKB

PubChem

SureChEMBL

ZINC

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

ECABET

Structure

Physicochemical Descriptors

Cross References