EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50891607

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50891607


InChI Key	RHDVQZWCBQXOJW-UHFFFAOYSA-N
Smiles	CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)NC=O
InChI	InChI=1S/C13H15Cl3N2O3/c1-2-3-18(13(20)17-8-19)4-5-21-12-10(15)6-9(14)7-11(12)16/h6-8H,2-5H2,1H3,(H,17,19,20)

InChI Key

RHDVQZWCBQXOJW-UHFFFAOYSA-N

Smiles

CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)NC=O

InChI

InChI=1S/C13H15Cl3N2O3/c1-2-3-18(13(20)17-8-19)4-5-21-12-10(15)6-9(14)7-11(12)16/h6-8H,2-5H2,1H3,(H,17,19,20)

Property Name	Value
Molecular Formula	C13H15Cl3N2O3
Molecular Weight	352.01
AlogP	4.44
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	62.13
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C13H15Cl3N2O3

Molecular Weight

352.01

AlogP

4.44

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

62.13

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	139542-32-8
NORMAN SUSDAT
PubChem	57472173
ChemSpider	23255241.0

Resources

Reference

CAS NUMBER

139542-32-8

NORMAN SUSDAT

PubChem

57472173

ChemSpider

23255241.0

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...

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

Last update: Monday, 3 November 2025

N-{PROPYL[2-(2,4,6-TRICHLOROPHENOXY)ETHYL]CARBAMOYL}FORMAMIDE

Structure

Physicochemical Descriptors

Cross References