EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	H1C5F0K79E

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

H1C5F0K79E


InChI Key	QMKRARTVXMQOBW-UHFFFAOYSA-N
Smiles	CC(n1ccnc1)c2noc3ccc(Cl)cc23
InChI	InChI=1S/C12H10ClN3O/c1-8(16-5-4-14-7-16)12-10-6-9(13)2-3-11(10)17-15-12/h2-8H,1H3

InChI Key

QMKRARTVXMQOBW-UHFFFAOYSA-N

Smiles

CC(n1ccnc1)c2noc3ccc(Cl)cc23

InChI

InChI=1S/C12H10ClN3O/c1-8(16-5-4-14-7-16)12-10-6-9(13)2-3-11(10)17-15-12/h2-8H,1H3

Property Name	Value
Molecular Formula	C12H10Cl1N3O1
Molecular Weight	247.05
AlogP	3.29
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	43.85
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C12H10Cl1N3O1

Molecular Weight

247.05

AlogP

3.29

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

43.85

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	121929-20-2
NORMAN SUSDAT
FDA SRS	H1C5F0K79E

Resources

Reference

CAS NUMBER

121929-20-2

NORMAN SUSDAT

FDA SRS

H1C5F0K79E

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

Physicochemical Descriptors

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