EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	E5WZ0SSS5V
EPA CompTox	DTXSID5032600

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

E5WZ0SSS5V

EPA CompTox

DTXSID5032600


InChI Key	GLWWLNJJJCTFMZ-UHFFFAOYSA-N
Smiles	OC(=O)C1(CC1)C(=O)Nc1ccc(Cl)cc1Cl
InChI	InChI=1S/C11H9Cl2NO3/c12-6-1-2-8(7(13)5-6)14-9(15)11(3-4-11)10(16)17/h1-2,5H,3-4H2,(H,14,15)(H,16,17)

InChI Key

GLWWLNJJJCTFMZ-UHFFFAOYSA-N

Smiles

OC(=O)C1(CC1)C(=O)Nc1ccc(Cl)cc1Cl

InChI

InChI=1S/C11H9Cl2NO3/c12-6-1-2-8(7(13)5-6)14-9(15)11(3-4-11)10(16)17/h1-2,5H,3-4H2,(H,14,15)(H,16,17)

Property Name	Value
Molecular Formula	C11H9Cl2N1O3
Molecular Weight	273.0
AlogP	3.45
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	69.89
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C11H9Cl2N1O3

Molecular Weight

273.0

AlogP

3.45

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

69.89

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	113136-77-9
NORMAN SUSDAT
FDA SRS	E5WZ0SSS5V
PubChem	11097730
ChemSpider	9272872.0

Resources

Reference

CAS NUMBER

113136-77-9

NORMAN SUSDAT

FDA SRS

E5WZ0SSS5V

PubChem

11097730

ChemSpider

9272872.0

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

CYCLANILIDE

Structure

Physicochemical Descriptors

Cross References