EcoDrugPlus


Synonyms	m-Tolyl methylcarbamate
Molecule Category	Free-form
UNII	4N7OMZ879V
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

m-Tolyl methylcarbamate

Molecule Category

Free-form

UNII

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	VOEYXMAFNDNNED-UHFFFAOYSA-N
Smiles	CNC(=O)Oc1cccc(C)c1
InChI	InChI=1S/C9H11NO2/c1-7-4-3-5-8(6-7)12-9(11)10-2/h3-6H,1-2H3,(H,10,11)

InChI Key

VOEYXMAFNDNNED-UHFFFAOYSA-N

Smiles

CNC(=O)Oc1cccc(C)c1

InChI

InChI=1S/C9H11NO2/c1-7-4-3-5-8(6-7)12-9(11)10-2/h3-6H,1-2H3,(H,10,11)

Property Name	Value
Molecular Formula	C9H11NO2
Molecular Weight	165.19
AlogP	2.08
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	38.33
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H11NO2

Molecular Weight

165.19

AlogP

2.08

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

38.33

Molecular species

NEUTRAL

Aromatic Rings

1.0

Heavy Atoms

12.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Hydrolase	-	150000	-	-	-

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Enzyme Hydrolase

150000

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Musca domestica	-	150000	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Musca domestica

150000

Resources	Reference
ChEMBL	CHEMBL2046816
FDA SRS	4N7OMZ879V
PubChem	14322
SureChEMBL	SCHEMBL118244
ZINC	ZINC00135179

Resources

Reference

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

METOLCARB

Structure

Physicochemical Descriptors

Pharmacology

Cross References