EcoDrugPlus


Molecule Category	Free-form
UNII	T4ET3MFH3S
EPA CompTox	DTXSID40456209
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 ...

Molecule Category

Free-form

UNII

EPA CompTox

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	OVRHVEWKMXSKAL-UHFFFAOYSA-N
Smiles	CC(=O)NC(=C)C(=O)NCc1ccccc1
InChI	InChI=1S/C12H14N2O2/c1-9(14-10(2)15)12(16)13-8-11-6-4-3-5-7-11/h3-7H,1,8H2,2H3,(H,13,16)(H,14,15)

InChI Key

OVRHVEWKMXSKAL-UHFFFAOYSA-N

Smiles

CC(=O)NC(=C)C(=O)NCc1ccccc1

InChI

InChI=1S/C12H14N2O2/c1-9(14-10(2)15)12(16)13-8-11-6-4-3-5-7-11/h3-7H,1,8H2,2H3,(H,13,16)(H,14,15)

Property Name	Value
Molecular Formula	C12H14N2O2
Molecular Weight	218.25
AlogP	0.48
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	58.2
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H14N2O2

Molecular Weight

218.25

AlogP

0.48

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

58.2

Molecular species

NEUTRAL

Aromatic Rings

1.0

Heavy Atoms

16.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Oxidoreductase	-	-	-	-	2.48

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Enzyme Oxidoreductase

2.48

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Rattus norvegicus	-	-	-	-	2.48

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Rattus norvegicus

2.48

Resources	Reference
CAS NUMBER	86921-49-5
ChEMBL	CHEMBL2234079
FDA SRS	T4ET3MFH3S
PubChem	11127734

Resources

Reference

CAS NUMBER

ChEMBL

FDA SRS

PubChem

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

2-ACETAMIDO-N-BENZYLACRYLAMIDE

Structure

Physicochemical Descriptors

Pharmacology

Cross References