EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	F7SW4Y7XCS
EPA CompTox	DTXSID80960198

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

F7SW4Y7XCS

EPA CompTox

DTXSID80960198


InChI Key	DYCMPCDPPHAREU-UHFFFAOYSA-N
Smiles	O=C(NC=1C(Cl)=CC=CC1C)CCCl
InChI	InChI=1/C10H11Cl2NO/c1-7-3-2-4-8(12)10(7)13-9(14)5-6-11/h2-4H,5-6H2,1H3,(H,13,14)

InChI Key

DYCMPCDPPHAREU-UHFFFAOYSA-N

Smiles

O=C(NC=1C(Cl)=CC=CC1C)CCCl

InChI

InChI=1/C10H11Cl2NO/c1-7-3-2-4-8(12)10(7)13-9(14)5-6-11/h2-4H,5-6H2,1H3,(H,13,14)

Property Name	Value
Molecular Formula	C10H11Cl2NO
Molecular Weight	231.02
AlogP	3.87
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	32.59
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C10H11Cl2NO

Molecular Weight

231.02

AlogP

3.87

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

32.59

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	39590-62-0
NORMAN SUSDAT
FDA SRS	F7SW4Y7XCS
PubChem	98790

Resources

Reference

CAS NUMBER

39590-62-0

NORMAN SUSDAT

FDA SRS

F7SW4Y7XCS

PubChem

98790

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

3-CHLORO-N-(6-CHLORO-O-TOLYL)PROPIONAMIDE

Structure

Physicochemical Descriptors

Cross References