EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70194041

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70194041


InChI Key	LFTGLYCNMGGMKL-UHFFFAOYSA-N
Smiles	Cc1c(CCCl)c(=O)n2ccccc2n1
InChI	InChI=1S/C11H11ClN2O/c1-8-9(5-6-12)11(15)14-7-3-2-4-10(14)13-8/h2-4,7H,5-6H2,1H3

InChI Key

LFTGLYCNMGGMKL-UHFFFAOYSA-N

Smiles

Cc1c(CCCl)c(=O)n2ccccc2n1

InChI

InChI=1S/C11H11ClN2O/c1-8-9(5-6-12)11(15)14-7-3-2-4-10(14)13-8/h2-4,7H,5-6H2,1H3

Property Name	Value
Molecular Formula	C11H11Cl1N2O1
Molecular Weight	222.06
AlogP	1.78
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	34.37
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C11H11Cl1N2O1

Molecular Weight

222.06

AlogP

1.78

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

34.37

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	41078-70-0
NORMAN SUSDAT
PubChem	817866
ChemSpider	187087.0

Resources

Reference

CAS NUMBER

41078-70-0

NORMAN SUSDAT

PubChem

817866

ChemSpider

187087.0

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

3-(2-CHLOROETHYL)-2-METHYL-4H-PYRIDO(1,2-A)PYRIMIDIN-4-ONE

Structure

Physicochemical Descriptors

Cross References