EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	TP49EHG45F
EPA CompTox	DTXSID90157830

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

TP49EHG45F

EPA CompTox

DTXSID90157830


InChI Key	QGWJUDWWDUECLY-UHFFFAOYSA-N
Smiles	CCOC(=O)c1cccc(CC#N)c1
InChI	InChI=1S/C11H11NO2/c1-2-14-11(13)10-5-3-4-9(8-10)6-7-12/h3-5,8H,2,6H2,1H3

InChI Key

QGWJUDWWDUECLY-UHFFFAOYSA-N

Smiles

CCOC(=O)c1cccc(CC#N)c1

InChI

InChI=1S/C11H11NO2/c1-2-14-11(13)10-5-3-4-9(8-10)6-7-12/h3-5,8H,2,6H2,1H3

Property Name	Value
Molecular Formula	C11H11N1O2
Molecular Weight	189.08
AlogP	1.93
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	50.09
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C11H11N1O2

Molecular Weight

189.08

AlogP

1.93

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

50.09

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	13288-86-3
NORMAN SUSDAT
FDA SRS	TP49EHG45F
PubChem	83311
ChemSpider	75172.0

Resources

Reference

CAS NUMBER

13288-86-3

NORMAN SUSDAT

FDA SRS

TP49EHG45F

PubChem

83311

ChemSpider

75172.0

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, 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

ETHYL 3-(CYANOMETHYL)-BENZOATE

Structure

Physicochemical Descriptors

Cross References