EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	A53154FC4N
EPA CompTox	DTXSID20183344

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

A53154FC4N

EPA CompTox

DTXSID20183344


InChI Key	FRQSLQPWXFAJFO-UHFFFAOYSA-N
Smiles	CCOCOC(=O)c1ccccc1Nc1c(Cl)c(C)ccc1Cl
InChI	InChI=1S/C17H17Cl2NO3/c1-3-22-10-23-17(21)12-6-4-5-7-14(12)20-16-13(18)9-8-11(2)15(16)19/h4-9,20H,3,10H2,1-2H3

InChI Key

FRQSLQPWXFAJFO-UHFFFAOYSA-N

Smiles

CCOCOC(=O)c1ccccc1Nc1c(Cl)c(C)ccc1Cl

InChI

InChI=1S/C17H17Cl2NO3/c1-3-22-10-23-17(21)12-6-4-5-7-14(12)20-16-13(18)9-8-11(2)15(16)19/h4-9,20H,3,10H2,1-2H3

Property Name	Value
Molecular Formula	C17H17Cl2N1O3
Molecular Weight	353.06
AlogP	5.2
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	47.56
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C17H17Cl2N1O3

Molecular Weight

353.06

AlogP

5.2

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

47.56

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	29098-15-5
NORMAN SUSDAT
FDA SRS	A53154FC4N
PubChem	65763
ChemSpider	59185.0

Resources

Reference

CAS NUMBER

29098-15-5

NORMAN SUSDAT

FDA SRS

A53154FC4N

PubChem

65763

ChemSpider

59185.0

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

TEROFENAMATE

Structure

Physicochemical Descriptors

Cross References