EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	O9KZB9HG1Y
EPA CompTox	DTXSID30208173

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

O9KZB9HG1Y

EPA CompTox

DTXSID30208173


InChI Key	CHCISLOJADQUNQ-UHFFFAOYSA-N
Smiles	Cc1ncc2CN=C(c3ccccc3Cl)c4cc(Cl)ccc4n12
InChI	InChI=1S/C18H13Cl2N3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3

InChI Key

CHCISLOJADQUNQ-UHFFFAOYSA-N

Smiles

Cc1ncc2CN=C(c3ccccc3Cl)c4cc(Cl)ccc4n12

InChI

InChI=1S/C18H13Cl2N3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3

Property Name	Value
Molecular Formula	C18H13Cl2N3
Molecular Weight	341.05
AlogP	4.84
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	30.18
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C18H13Cl2N3

Molecular Weight

341.05

AlogP

4.84

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

30.18

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	59467-77-5
NORMAN SUSDAT
FDA SRS	O9KZB9HG1Y

Resources

Reference

CAS NUMBER

59467-77-5

NORMAN SUSDAT

FDA SRS

O9KZB9HG1Y

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

CLIMAZOLAM

Structure

Physicochemical Descriptors

Cross References