EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70176049

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70176049


InChI Key	LNGWRTKJZCBXGT-UHFFFAOYSA-N
Smiles	Clc1cc(C#N)c(Cl)cc1
InChI	InChI=1S/C7H3Cl2N/c8-6-1-2-7(9)5(3-6)4-10/h1-3H

InChI Key

LNGWRTKJZCBXGT-UHFFFAOYSA-N

Smiles

Clc1cc(C#N)c(Cl)cc1

InChI

InChI=1S/C7H3Cl2N/c8-6-1-2-7(9)5(3-6)4-10/h1-3H

Property Name	Value
Molecular Formula	C7H3Cl2N1
Molecular Weight	170.96
AlogP	2.87
Hydrogen Bond Acceptor	1.0
Polar Surface Area	23.79
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C7H3Cl2N1

Molecular Weight

170.96

AlogP

2.87

Hydrogen Bond Acceptor

1.0

Polar Surface Area

23.79

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	21663-61-6
NORMAN SUSDAT
PubChem	89000
ChemSpider	80307.0

Resources

Reference

CAS NUMBER

21663-61-6

NORMAN SUSDAT

PubChem

89000

ChemSpider

80307.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2,5-DICHLOROBENZONITRILE

Structure

Physicochemical Descriptors

Cross References