EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1243H370PQ
EPA CompTox	DTXSID3041827

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1243H370PQ

EPA CompTox

DTXSID3041827


InChI Key	PLQDLOBGKJCDSZ-UHFFFAOYSA-N
Smiles	Clc1ccc(NC(=O)C2CC2)cc1Cl
InChI	InChI=1S/C10H9Cl2NO/c11-8-4-3-7(5-9(8)12)13-10(14)6-1-2-6/h3-6H,1-2H2,(H,13,14)

InChI Key

PLQDLOBGKJCDSZ-UHFFFAOYSA-N

Smiles

Clc1ccc(NC(=O)C2CC2)cc1Cl

InChI

InChI=1S/C10H9Cl2NO/c11-8-4-3-7(5-9(8)12)13-10(14)6-1-2-6/h3-6H,1-2H2,(H,13,14)

Property Name	Value
Molecular Formula	C10H9Cl2N1O1
Molecular Weight	229.01
AlogP	3.99
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	32.59
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C10H9Cl2N1O1

Molecular Weight

229.01

AlogP

3.99

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

32.59

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	2759-71-9
NORMAN SUSDAT
FDA SRS	1243H370PQ

Resources

Reference

CAS NUMBER

2759-71-9

NORMAN SUSDAT

FDA SRS

1243H370PQ

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

CYPROMID

Structure

Physicochemical Descriptors

Cross References