EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	F7SS2LF4HT
EPA CompTox	DTXSID80169205

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

F7SS2LF4HT

EPA CompTox

DTXSID80169205


InChI Key	TZORNSWZUZDUCU-UHFFFAOYSA-N
Smiles	CCOC(=O)c1c(C)nccc1
InChI	InChI=1S/C9H11NO2/c1-3-12-9(11)8-5-4-6-10-7(8)2/h4-6H,3H2,1-2H3

InChI Key

TZORNSWZUZDUCU-UHFFFAOYSA-N

Smiles

CCOC(=O)c1c(C)nccc1

InChI

InChI=1S/C9H11NO2/c1-3-12-9(11)8-5-4-6-10-7(8)2/h4-6H,3H2,1-2H3

Property Name	Value
Molecular Formula	C9H11N1O2
Molecular Weight	165.08
AlogP	1.57
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	39.19
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H11N1O2

Molecular Weight

165.08

AlogP

1.57

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

39.19

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	1721-26-2
NORMAN SUSDAT
FDA SRS	F7SS2LF4HT
PubChem	74401
ChemSpider	66993.0

Resources

Reference

CAS NUMBER

1721-26-2

NORMAN SUSDAT

FDA SRS

F7SS2LF4HT

PubChem

74401

ChemSpider

66993.0

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 2-METHYLNICOTINATE

Structure

Physicochemical Descriptors

Cross References