EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	XV988Z010H
EPA CompTox	DTXSID8024787

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

XV988Z010H

EPA CompTox

DTXSID8024787


InChI Key	NICFDLORAOTXMD-UHFFFAOYSA-N
Smiles	Cc1nc2c([nH]1)cc(Cl)cc2
InChI	InChI=1S/C8H7ClN2/c1-5-10-7-3-2-6(9)4-8(7)11-5/h2-4H,1H3,(H,10,11)

InChI Key

NICFDLORAOTXMD-UHFFFAOYSA-N

Smiles

Cc1nc2c([nH]1)cc(Cl)cc2

InChI

InChI=1S/C8H7ClN2/c1-5-10-7-3-2-6(9)4-8(7)11-5/h2-4H,1H3,(H,10,11)

Property Name	Value
Molecular Formula	C8H7Cl1N2
Molecular Weight	166.03
AlogP	2.52
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Polar Surface Area	28.68
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C8H7Cl1N2

Molecular Weight

166.03

AlogP

2.52

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Polar Surface Area

28.68

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	2818-69-1
NORMAN SUSDAT
FDA SRS	XV988Z010H
PubChem	76063
ChemSpider	68555.0

Resources

Reference

CAS NUMBER

2818-69-1

NORMAN SUSDAT

FDA SRS

XV988Z010H

PubChem

76063

ChemSpider

68555.0

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

5-CHLORO-2-METHYL-1H-BENZIMIDAZOLE

Structure

Physicochemical Descriptors

Cross References