EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8IKK64FJVX
EPA CompTox	DTXSID5046140

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8IKK64FJVX

EPA CompTox

DTXSID5046140


InChI Key	WNAQOLSMVPFGTE-UHFFFAOYSA-N
Smiles	Cc1nc2ccccc2n1Cc1ccc(Cl)cc1
InChI	InChI=1S/C15H13ClN2/c1-11-17-14-4-2-3-5-15(14)18(11)10-12-6-8-13(16)9-7-12/h2-9H,10H2,1H3

InChI Key

WNAQOLSMVPFGTE-UHFFFAOYSA-N

Smiles

Cc1nc2ccccc2n1Cc1ccc(Cl)cc1

InChI

InChI=1S/C15H13ClN2/c1-11-17-14-4-2-3-5-15(14)18(11)10-12-6-8-13(16)9-7-12/h2-9H,10H2,1H3

Property Name	Value
Molecular Formula	C15H13Cl1N2
Molecular Weight	256.08
AlogP	4.05
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	17.82
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C15H13Cl1N2

Molecular Weight

256.08

AlogP

4.05

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

17.82

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	3689-76-7
NORMAN SUSDAT
FDA SRS	8IKK64FJVX
PubChem	71821
ChemSpider	64845.0

Resources

Reference

CAS NUMBER

3689-76-7

NORMAN SUSDAT

FDA SRS

8IKK64FJVX

PubChem

71821

ChemSpider

64845.0

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

CHLORMIDAZOLE

Structure

Physicochemical Descriptors

Cross References