EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70195472

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70195472


InChI Key	NNFIJXMWXSQTSA-UHFFFAOYSA-N
Smiles	Nc1ccc(Cl)nc1C(=O)c1c(Cl)cccc1
InChI	InChI=1S/C12H8Cl2N2O/c13-8-4-2-1-3-7(8)12(17)11-9(15)5-6-10(14)16-11/h1-6H,15H2

InChI Key

NNFIJXMWXSQTSA-UHFFFAOYSA-N

Smiles

Nc1ccc(Cl)nc1C(=O)c1c(Cl)cccc1

InChI

InChI=1S/C12H8Cl2N2O/c13-8-4-2-1-3-7(8)12(17)11-9(15)5-6-10(14)16-11/h1-6H,15H2

Property Name	Value
Molecular Formula	C12H8Cl2N2O1
Molecular Weight	266.0
AlogP	3.2
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	55.98
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C12H8Cl2N2O1

Molecular Weight

266.0

AlogP

3.2

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

55.98

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	42785-22-8
NORMAN SUSDAT
PubChem	3016382
ChemSpider	2284333.0

Resources

Reference

CAS NUMBER

42785-22-8

NORMAN SUSDAT

PubChem

3016382

ChemSpider

2284333.0

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

(3-AMINO-6-CHLORO-2-PYRIDYL) (2-CHLOROPHENYL) KETONE

Structure

Physicochemical Descriptors

Cross References