EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10241048

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10241048


InChI Key	GBXUIRJSFLHCIS-NYYWCZLTSA-N
Smiles	ON=CC(=O)C1=C(Cl)C(Cl)=CC=C1
InChI	InChI=1S/C8H5Cl2NO2/c9-6-3-1-2-5(8(6)10)7(12)4-11-13/h1-4,13H/b11-4+

InChI Key

GBXUIRJSFLHCIS-NYYWCZLTSA-N

Smiles

ON=CC(=O)C1=C(Cl)C(Cl)=CC=C1

InChI

InChI=1S/C8H5Cl2NO2/c9-6-3-1-2-5(8(6)10)7(12)4-11-13/h1-4,13H/b11-4+

Property Name	Value
Molecular Formula	C8H5Cl2N1O2
Molecular Weight	216.97
AlogP	2.64
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	49.66
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C8H5Cl2N1O2

Molecular Weight

216.97

AlogP

2.64

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

49.66

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	94213-22-6
NORMAN SUSDAT
PubChem	56841359
ChemSpider	21167173.0

Resources

Reference

CAS NUMBER

94213-22-6

NORMAN SUSDAT

PubChem

56841359

ChemSpider

21167173.0

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-DICHLORO-ALPHA-OXOBENZENEACETALDEHYDE ALDOXIME

Structure

Physicochemical Descriptors

Cross References