EcoDrugPlus


Molecule Category	Free-form
UNII	J8J2LY8PD5
EPA CompTox	DTXSID601002582
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	RUQIHUKZFGRXLO-UHFFFAOYSA-N
Smiles	CN(C)C(=O)Nc1ccc(cc1)C#N
InChI	InChI=1S/C10H11N3O/c1-13(2)10(14)12-9-5-3-8(7-11)4-6-9/h3-6H,1-2H3,(H,12,14)

InChI Key

RUQIHUKZFGRXLO-UHFFFAOYSA-N

Smiles

CN(C)C(=O)Nc1ccc(cc1)C#N

InChI

InChI=1S/C10H11N3O/c1-13(2)10(14)12-9-5-3-8(7-11)4-6-9/h3-6H,1-2H3,(H,12,14)

Property Name	Value
Molecular Formula	C10H11N3O
Molecular Weight	189.21
AlogP	1.03
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	56.13
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C10H11N3O

Molecular Weight

189.21

AlogP

1.03

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

56.13

Molecular species

NEUTRAL

Aromatic Rings

1.0

Heavy Atoms

14.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Marchantia polymorpha	-	79432.82	-	-	-
Spinacia oleracea	-	1000	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Marchantia polymorpha

79432.82

Spinacia oleracea

1000

Resources	Reference
CAS NUMBER	82261-41-4
ChEMBL	CHEMBL2271007
FDA SRS	J8J2LY8PD5
PubChem	99228
SureChEMBL	SCHEMBL4767570
ZINC	ZINC01736439

Resources

Reference

CAS NUMBER

ChEMBL

FDA SRS

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, 3 November 2025

3-(4-CYANOPHENYL)-1,1-DIMETHYLUREA

Structure

Physicochemical Descriptors

Pharmacology

Cross References