EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	TPD5Z88KWV
EPA CompTox	DTXSID20197623

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

TPD5Z88KWV

EPA CompTox

DTXSID20197623


InChI Key	NKLOLMQJDLMZRE-UHFFFAOYSA-N
Smiles	Clc1cc2c(cc1)nc[nH]2
InChI	InChI=1S/C7H5ClN2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,(H,9,10)

InChI Key

NKLOLMQJDLMZRE-UHFFFAOYSA-N

Smiles

Clc1cc2c(cc1)nc[nH]2

InChI

InChI=1S/C7H5ClN2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,(H,9,10)

Property Name	Value
Molecular Formula	C7H5Cl1N2
Molecular Weight	152.01
AlogP	2.22
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Polar Surface Area	28.68
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C7H5Cl1N2

Molecular Weight

152.01

AlogP

2.22

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Polar Surface Area

28.68

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	4887-82-5
NORMAN SUSDAT
FDA SRS	TPD5Z88KWV
PubChem	78599
ChemSpider	70956.0

Resources

Reference

CAS NUMBER

4887-82-5

NORMAN SUSDAT

FDA SRS

TPD5Z88KWV

PubChem

78599

ChemSpider

70956.0

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-1H-BENZIMIDAZOLE

Structure

Physicochemical Descriptors

Cross References