EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1H5KD39UH7
EPA CompTox	DTXSID7052577

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1H5KD39UH7

EPA CompTox

DTXSID7052577


InChI Key	HZNVUJQVZSTENZ-UHFFFAOYSA-N
Smiles	ClC1=C(Cl)C(=O)C(=C(C#N)C1=O)C#N
InChI	InChI=1S/C8Cl2N2O2/c9-5-6(10)8(14)4(2-12)3(1-11)7(5)13

InChI Key

HZNVUJQVZSTENZ-UHFFFAOYSA-N

Smiles

ClC1=C(Cl)C(=O)C(=C(C#N)C1=O)C#N

InChI

InChI=1S/C8Cl2N2O2/c9-5-6(10)8(14)4(2-12)3(1-11)7(5)13

Property Name	Value
Molecular Formula	C8Cl2N2O2
Molecular Weight	225.93
AlogP	1.17
Hydrogen Bond Acceptor	4.0
Polar Surface Area	81.72
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C8Cl2N2O2

Molecular Weight

225.93

AlogP

1.17

Hydrogen Bond Acceptor

4.0

Polar Surface Area

81.72

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	84-58-2
NORMAN SUSDAT
FDA SRS	1H5KD39UH7
PubChem	6775
ChemSpider	6517.0

Resources

Reference

CAS NUMBER

84-58-2

NORMAN SUSDAT

FDA SRS

1H5KD39UH7

PubChem

6775

ChemSpider

6517.0

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

2,3-DICHLORO-5,6-DICYANO-P-BENZOQUINONE

Structure

Physicochemical Descriptors

Cross References