EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID90916267

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID90916267


InChI Key	WYQBWHKVARJNDJ-UHFFFAOYSA-N
Smiles	Cl.O=C(C1=CC=C(Cl)C=C1Cl)C(N2C=NC=C2)C
InChI	InChI=1/C12H10Cl2N2O.ClH/c1-8(16-5-4-15-7-16)12(17)10-3-2-9(13)6-11(10)14;/h2-8H,1H3;1H

InChI Key

WYQBWHKVARJNDJ-UHFFFAOYSA-N

Smiles

Cl.O=C(C1=CC=C(Cl)C=C1Cl)C(N2C=NC=C2)C

InChI

InChI=1/C12H10Cl2N2O.ClH/c1-8(16-5-4-15-7-16)12(17)10-3-2-9(13)6-11(10)14;/h2-8H,1H3;1H

Property Name	Value
Molecular Formula	C12H10Cl2N2O
Molecular Weight	303.99
AlogP	4.06
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	34.89
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C12H10Cl2N2O

Molecular Weight

303.99

AlogP

4.06

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

34.89

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	94158-55-1
NORMAN SUSDAT
PubChem	3023813

Resources

Reference

CAS NUMBER

94158-55-1

NORMAN SUSDAT

PubChem

3023813

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

1-(2,4-DICHLOROPHENYL)-2-(1H-IMIDAZOL-1-YL)PROPAN-1-ONE HYDROCHLORIDE

Structure

Physicochemical Descriptors

Cross References