EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	M2I27EKQ47
EPA CompTox	DTXSID80866464

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

M2I27EKQ47

EPA CompTox

DTXSID80866464


InChI Key	IDQGRVRLINQKBK-UHFFFAOYSA-N
Smiles	Clc1nc(n2ccnc2)c3ccccc3c1c4ccccc4
InChI	InChI=1S/C18H12ClN3/c19-17-16(13-6-2-1-3-7-13)14-8-4-5-9-15(14)18(21-17)22-11-10-20-12-22/h1-12H

InChI Key

IDQGRVRLINQKBK-UHFFFAOYSA-N

Smiles

Clc1nc(n2ccnc2)c3ccccc3c1c4ccccc4

InChI

InChI=1S/C18H12ClN3/c19-17-16(13-6-2-1-3-7-13)14-8-4-5-9-15(14)18(21-17)22-11-10-20-12-22/h1-12H

Property Name	Value
Molecular Formula	C18H12Cl1N3
Molecular Weight	305.07
AlogP	4.74
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	30.71
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C18H12Cl1N3

Molecular Weight

305.07

AlogP

4.74

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

30.71

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	55150-67-9
NORMAN SUSDAT
FDA SRS	M2I27EKQ47

Resources

Reference

CAS NUMBER

55150-67-9

NORMAN SUSDAT

FDA SRS

M2I27EKQ47

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

CLIMIQUALINE

Structure

Physicochemical Descriptors

Cross References