EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	I0UX2N57CM
EPA CompTox	DTXSID8041323

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

I0UX2N57CM

EPA CompTox

DTXSID8041323


InChI Key	SESJCOBCXSACPH-UHFFFAOYSA-N
Smiles	CNC(=O)OCc1cccc(Cl)c1Cl
InChI	InChI=1S/C9H9Cl2NO2/c1-12-9(13)14-5-6-3-2-4-7(10)8(6)11/h2-4H,5H2,1H3,(H,12,13)

InChI Key

SESJCOBCXSACPH-UHFFFAOYSA-N

Smiles

CNC(=O)OCc1cccc(Cl)c1Cl

InChI

InChI=1S/C9H9Cl2NO2/c1-12-9(13)14-5-6-3-2-4-7(10)8(6)11/h2-4H,5H2,1H3,(H,12,13)

Property Name	Value
Molecular Formula	C9H9Cl2N1O2
Molecular Weight	233.0
AlogP	3.05
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	41.82
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C9H9Cl2N1O2

Molecular Weight

233.0

AlogP

3.05

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

41.82

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	2328-31-6
NORMAN SUSDAT
FDA SRS	I0UX2N57CM
PubChem	43882
ChemSpider	39949.0

Resources

Reference

CAS NUMBER

2328-31-6

NORMAN SUSDAT

FDA SRS

I0UX2N57CM

PubChem

43882

ChemSpider

39949.0

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...

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Last update: Monday, 3 November 2025

2,3-DICHLOROBENZYL METHYLCARBAMATE

Structure

Physicochemical Descriptors

Cross References