EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	R8A3G2DU56
EPA CompTox	DTXSID10180403

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

R8A3G2DU56

EPA CompTox

DTXSID10180403


InChI Key	GBRHJUMDNWLSCT-UHFFFAOYSA-N
Smiles	COc1cc(OC)c(C#N)c(OC)c1
InChI	InChI=1S/C10H11NO3/c1-12-7-4-9(13-2)8(6-11)10(5-7)14-3/h4-5H,1-3H3

InChI Key

GBRHJUMDNWLSCT-UHFFFAOYSA-N

Smiles

COc1cc(OC)c(C#N)c(OC)c1

InChI

InChI=1S/C10H11NO3/c1-12-7-4-9(13-2)8(6-11)10(5-7)14-3/h4-5H,1-3H3

Property Name	Value
Molecular Formula	C10H11N1O3
Molecular Weight	193.07
AlogP	1.58
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	3.0
Polar Surface Area	51.48
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C10H11N1O3

Molecular Weight

193.07

AlogP

1.58

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

3.0

Polar Surface Area

51.48

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	2571-54-2
NORMAN SUSDAT
FDA SRS	R8A3G2DU56
PubChem	75731
ChemSpider	68248.0

Resources

Reference

CAS NUMBER

2571-54-2

NORMAN SUSDAT

FDA SRS

R8A3G2DU56

PubChem

75731

ChemSpider

68248.0

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

2,4,6-TRIMETHOXYBENZONITRILE

Structure

Physicochemical Descriptors

Cross References