EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	R3SX6MV9T8
EPA CompTox	DTXSID1062126

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

R3SX6MV9T8

EPA CompTox

DTXSID1062126


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

InChI Key

HLMZZYYGOKOOTA-UHFFFAOYSA-N

Smiles

CC(=O)CC(=O)Nc1c(Cl)ccc(Cl)c1

InChI

InChI=1S/C10H9Cl2NO2/c1-6(14)4-10(15)13-9-5-7(11)2-3-8(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	2044-72-6
NORMAN SUSDAT
FDA SRS	R3SX6MV9T8
PubChem	74890
ChemSpider	16241109.0

Resources

Reference

CAS NUMBER

2044-72-6

NORMAN SUSDAT

FDA SRS

R3SX6MV9T8

PubChem

74890

ChemSpider

16241109.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

BUTANAMIDE, N-(2,5-DICHLOROPHENYL)-3-OXO-

Structure

Physicochemical Descriptors

Cross References