EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20156977

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20156977


InChI Key	NPLZMVKJNPOHRL-UHFFFAOYSA-N
Smiles	CC1=NN(C(=O)C1)c1cc(Cl)c(Cl)cc1
InChI	InChI=1S/C10H8Cl2N2O/c1-6-4-10(15)14(13-6)7-2-3-8(11)9(12)5-7/h2-3,5H,4H2,1H3

InChI Key

NPLZMVKJNPOHRL-UHFFFAOYSA-N

Smiles

CC1=NN(C(=O)C1)c1cc(Cl)c(Cl)cc1

InChI

InChI=1S/C10H8Cl2N2O/c1-6-4-10(15)14(13-6)7-2-3-8(11)9(12)5-7/h2-3,5H,4H2,1H3

Property Name	Value
Molecular Formula	C10H8Cl2N2O1
Molecular Weight	242.0
AlogP	3.11
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	32.67
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C10H8Cl2N2O1

Molecular Weight

242.0

AlogP

3.11

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

32.67

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	13124-17-9
NORMAN SUSDAT
PubChem	83160
ChemSpider	75028.0

Resources

Reference

CAS NUMBER

13124-17-9

NORMAN SUSDAT

PubChem

83160

ChemSpider

75028.0

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-(3,4-DICHLOROPHENYL)-2,4-DIHYDRO-5-METHYL-3H-PYRAZOL-3-ONE

Structure

Physicochemical Descriptors

Cross References