EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	65GV9G58AY
EPA CompTox	DTXSID40165465

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

65GV9G58AY

EPA CompTox

DTXSID40165465


InChI Key	HXXDPDIVNQZPCJ-UHFFFAOYSA-N
Smiles	Clc1c(Cl)cc(NC(=O)CC#N)cc1
InChI	InChI=1S/C9H6Cl2N2O/c10-7-2-1-6(5-8(7)11)13-9(14)3-4-12/h1-2,5H,3H2,(H,13,14)

InChI Key

HXXDPDIVNQZPCJ-UHFFFAOYSA-N

Smiles

Clc1c(Cl)cc(NC(=O)CC#N)cc1

InChI

InChI=1S/C9H6Cl2N2O/c10-7-2-1-6(5-8(7)11)13-9(14)3-4-12/h1-2,5H,3H2,(H,13,14)

Property Name	Value
Molecular Formula	C9H6Cl2N2O1
Molecular Weight	227.99
AlogP	3.5
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	56.38
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C9H6Cl2N2O1

Molecular Weight

227.99

AlogP

3.5

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

56.38

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	15386-80-8
NORMAN SUSDAT
FDA SRS	65GV9G58AY
PubChem	84887
ChemSpider	76578.0

Resources

Reference

CAS NUMBER

15386-80-8

NORMAN SUSDAT

FDA SRS

65GV9G58AY

PubChem

84887

ChemSpider

76578.0

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...

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Last update: Monday, 3 November 2025

2-CYANO-N-(3,4-DICHLOROPHENYL)ACETAMIDE

Structure

Physicochemical Descriptors

Cross References