EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	QT5JH0420U
EPA CompTox	DTXSID50181939

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

QT5JH0420U

EPA CompTox

DTXSID50181939


InChI Key	GLPZEHFBLBYFHN-UHFFFAOYSA-N
Smiles	CCOC(=O)Cn1ncc2c1ccc(Cl)c2
InChI	InChI=1S/C11H11ClN2O2/c1-2-16-11(15)7-14-10-4-3-9(12)5-8(10)6-13-14/h3-6H,2,7H2,1H3

InChI Key

GLPZEHFBLBYFHN-UHFFFAOYSA-N

Smiles

CCOC(=O)Cn1ncc2c1ccc(Cl)c2

InChI

InChI=1S/C11H11ClN2O2/c1-2-16-11(15)7-14-10-4-3-9(12)5-8(10)6-13-14/h3-6H,2,7H2,1H3

Property Name	Value
Molecular Formula	C11H11Cl1N2O2
Molecular Weight	238.05
AlogP	2.25
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	3.0
Polar Surface Area	44.12
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C11H11Cl1N2O2

Molecular Weight

238.05

AlogP

2.25

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

3.0

Polar Surface Area

44.12

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	27512-72-7
NORMAN SUSDAT
FDA SRS	QT5JH0420U
PubChem	119653
ChemSpider	106832.0

Resources

Reference

CAS NUMBER

27512-72-7

NORMAN SUSDAT

FDA SRS

QT5JH0420U

PubChem

119653

ChemSpider

106832.0

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 5-CHLORO-1H-INDAZOLE-3-ACETATE

Structure

Physicochemical Descriptors

Cross References