EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	QR6MD4U82U
EPA CompTox	DTXSID201205544

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

QR6MD4U82U

EPA CompTox

DTXSID201205544


InChI Key	AQAJGYDOHHVGRB-UHFFFAOYSA-N
Smiles	ClC1=CC=C(Cl)C(=C1)C(=NO)C=2C=CC=CC2N
InChI	InChI=1/C13H10Cl2N2O/c14-8-5-6-11(15)10(7-8)13(17-18)9-3-1-2-4-12(9)16/h1-7,18H,16H2

InChI Key

AQAJGYDOHHVGRB-UHFFFAOYSA-N

Smiles

ClC1=CC=C(Cl)C(=C1)C(=NO)C=2C=CC=CC2N

InChI

InChI=1/C13H10Cl2N2O/c14-8-5-6-11(15)10(7-8)13(17-18)9-3-1-2-4-12(9)16/h1-7,18H,16H2

Property Name	Value
Molecular Formula	C13H10Cl2N2O
Molecular Weight	280.02
AlogP	3.8
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	58.61
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C13H10Cl2N2O

Molecular Weight

280.02

AlogP

3.8

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

58.61

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	13949-49-0
NORMAN SUSDAT
FDA SRS	QR6MD4U82U

Resources

Reference

CAS NUMBER

13949-49-0

NORMAN SUSDAT

FDA SRS

QR6MD4U82U

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-AMINO-2',5-DICHLOROBENZOPHENONE OXIME

Structure

Physicochemical Descriptors

Cross References