EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	GX1Q848LV4
EPA CompTox	DTXSID60236080

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

GX1Q848LV4

EPA CompTox

DTXSID60236080


InChI Key	XRGNABQSJLQUGV-UHFFFAOYSA-N
Smiles	Cn1cnc2c(OCc3ccccc3Cl)nccc12
InChI	InChI=1S/C14H12ClN3O/c1-18-9-17-13-12(18)6-7-16-14(13)19-8-10-4-2-3-5-11(10)15/h2-7,9H,8H2,1H3

InChI Key

XRGNABQSJLQUGV-UHFFFAOYSA-N

Smiles

Cn1cnc2c(OCc3ccccc3Cl)nccc12

InChI

InChI=1S/C14H12ClN3O/c1-18-9-17-13-12(18)6-7-16-14(13)19-8-10-4-2-3-5-11(10)15/h2-7,9H,8H2,1H3

Property Name	Value
Molecular Formula	C14H12Cl1N3O1
Molecular Weight	273.07
AlogP	3.2
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	3.0
Polar Surface Area	39.94
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C14H12Cl1N3O1

Molecular Weight

273.07

AlogP

3.2

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

3.0

Polar Surface Area

39.94

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	87034-87-5
NORMAN SUSDAT
FDA SRS	GX1Q848LV4

Resources

Reference

CAS NUMBER

87034-87-5

NORMAN SUSDAT

FDA SRS

GX1Q848LV4

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

BAMALUZOLE

Structure

Physicochemical Descriptors

Cross References