EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	EC3RI6O2DB
EPA CompTox	DTXSID70190629

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

EC3RI6O2DB

EPA CompTox

DTXSID70190629


InChI Key	JLPKZJDZXIKSCP-UHFFFAOYSA-N
Smiles	CC(=O)c1cc(Cl)c(N)c(Cl)c1
InChI	InChI=1S/C8H7Cl2NO/c1-4(12)5-2-6(9)8(11)7(10)3-5/h2-3H,11H2,1H3

InChI Key

JLPKZJDZXIKSCP-UHFFFAOYSA-N

Smiles

CC(=O)c1cc(Cl)c(N)c(Cl)c1

InChI

InChI=1S/C8H7Cl2NO/c1-4(12)5-2-6(9)8(11)7(10)3-5/h2-3H,11H2,1H3

Property Name	Value
Molecular Formula	C8H7Cl2N1O1
Molecular Weight	202.99
AlogP	2.78
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	43.09
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C8H7Cl2N1O1

Molecular Weight

202.99

AlogP

2.78

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

43.09

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	37148-48-4
NORMAN SUSDAT
FDA SRS	EC3RI6O2DB
PubChem	604812
ChemSpider	525764.0

Resources

Reference

CAS NUMBER

37148-48-4

NORMAN SUSDAT

FDA SRS

EC3RI6O2DB

PubChem

604812

ChemSpider

525764.0

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

1-(4-AMINO-3,5-DICHLOROPHENYL)ETHAN-1-ONE

Structure

Physicochemical Descriptors

Cross References