EcoDrugPlus


Synonyms	Ethyl Hematommate
Molecule Category	Free-form
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Synonyms

Ethyl Hematommate

Molecule Category

Free-form

Source

Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


InChI Key	HUXJGSHUVDWZAM-UHFFFAOYSA-N
Smiles	CCOC(=O)c1c(C)cc(O)c(C=O)c1O
InChI	InChI=1S/C11H12O5/c1-3-16-11(15)9-6(2)4-8(13)7(5-12)10(9)14/h4-5,13-14H,3H2,1-2H3

InChI Key

HUXJGSHUVDWZAM-UHFFFAOYSA-N

Smiles

CCOC(=O)c1c(C)cc(O)c(C=O)c1O

InChI

InChI=1S/C11H12O5/c1-3-16-11(15)9-6(2)4-8(13)7(5-12)10(9)14/h4-5,13-14H,3H2,1-2H3

Property Name	Value
Molecular Formula	C11H12O5
Molecular Weight	224.21
AlogP	1.8
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	83.83
Molecular species	ACID
Aromatic Rings	1.0
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C11H12O5

Molecular Weight

224.21

AlogP

1.8

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

83.83

Molecular species

ACID

Aromatic Rings

1.0

Heavy Atoms

16.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Athelia rolfsii	-	-	-	-	28.4-61
Fusarium udum	-	-	-	-	6.4-27.4
Pythium aphanidermatum	-	-	-	-	13.06-50.4
Pythium debaryanum	-	-	-	-	15.13-56.47
Rhizoctonia bataticola	-	-	-	-	27.4-53.36
Rhizoctonia solani	-	-	-	-	15.3-55.47

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Athelia rolfsii

28.4-61

Fusarium udum

6.4-27.4

Pythium aphanidermatum

13.06-50.4

Pythium debaryanum

15.13-56.47

Rhizoctonia bataticola

27.4-53.36

Rhizoctonia solani

15.3-55.47

Resources	Reference
ChEMBL	CHEMBL493032
PubChem	3940691
SureChEMBL	SCHEMBL12998324
ZINC	ZINC03200778

Resources

Reference

ChEMBL

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, 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, 23^rd March 2026

ETHYL HEMATOMMATE

Structure

Physicochemical Descriptors

Pharmacology

Cross References