EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	QVC5PJ7K78
EPA CompTox	DTXSID50169217

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

QVC5PJ7K78

EPA CompTox

DTXSID50169217


InChI Key	YTKNYOWCICFXOW-UHFFFAOYSA-N
Smiles	CC(=O)CC(=O)Nc1c(Cl)cc(Cl)cc1
InChI	InChI=1S/C10H9Cl2NO2/c1-6(14)4-10(15)13-9-3-2-7(11)5-8(9)12/h2-3,5H,4H2,1H3,(H,13,15)

InChI Key

YTKNYOWCICFXOW-UHFFFAOYSA-N

Smiles

CC(=O)CC(=O)Nc1c(Cl)cc(Cl)cc1

InChI

InChI=1S/C10H9Cl2NO2/c1-6(14)4-10(15)13-9-3-2-7(11)5-8(9)12/h2-3,5H,4H2,1H3,(H,13,15)

Property Name	Value
Molecular Formula	C10H9Cl2N1O2
Molecular Weight	245.0
AlogP	3.56
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	49.66
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C10H9Cl2N1O2

Molecular Weight

245.0

AlogP

3.56

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

49.66

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	17223-66-4
NORMAN SUSDAT
FDA SRS	QVC5PJ7K78
PubChem	87007
ChemSpider	19972412.0

Resources

Reference

CAS NUMBER

17223-66-4

NORMAN SUSDAT

FDA SRS

QVC5PJ7K78

PubChem

87007

ChemSpider

19972412.0

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',4'-DICHLOROACETOACETANILIDE

Structure

Physicochemical Descriptors

Cross References