EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	YJL42911RA

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

YJL42911RA


InChI Key	MQGIGGJUPITZSE-UHFFFAOYSA-N
Smiles	Clc1ccc2N(CCN=C(c3ccccc3Cl)c2c1)C4=NC(=O)CO4
InChI	InChI=1S/C18H13Cl2N3O2/c19-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)20)21-7-8-23(15)18-22-16(24)10-25-18/h1-6,9H,7-8,10H2

InChI Key

MQGIGGJUPITZSE-UHFFFAOYSA-N

Smiles

Clc1ccc2N(CCN=C(c3ccccc3Cl)c2c1)C4=NC(=O)CO4

InChI

InChI=1S/C18H13Cl2N3O2/c19-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)20)21-7-8-23(15)18-22-16(24)10-25-18/h1-6,9H,7-8,10H2

Property Name	Value
Molecular Formula	C18H13Cl2N3O2
Molecular Weight	373.04
AlogP	3.56
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	1.0
Polar Surface Area	54.26
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C18H13Cl2N3O2

Molecular Weight

373.04

AlogP

3.56

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

1.0

Polar Surface Area

54.26

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	76053-16-2
NORMAN SUSDAT
FDA SRS	YJL42911RA

Resources

Reference

CAS NUMBER

76053-16-2

NORMAN SUSDAT

FDA SRS

YJL42911RA

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

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Structure

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