EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	76806T6L7I
EPA CompTox	DTXSID3059006

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

76806T6L7I

EPA CompTox

DTXSID3059006


InChI Key	RIOMUJXIGYZENC-UHFFFAOYSA-N
Smiles	CC1=NN(C(=O)C1)c1cccc(Cl)c1
InChI	InChI=1S/C10H9ClN2O/c1-7-5-10(14)13(12-7)9-4-2-3-8(11)6-9/h2-4,6H,5H2,1H3

InChI Key

RIOMUJXIGYZENC-UHFFFAOYSA-N

Smiles

CC1=NN(C(=O)C1)c1cccc(Cl)c1

InChI

InChI=1S/C10H9ClN2O/c1-7-5-10(14)13(12-7)9-4-2-3-8(11)6-9/h2-4,6H,5H2,1H3

Property Name	Value
Molecular Formula	C10H9Cl1N2O1
Molecular Weight	208.04
AlogP	2.45
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	32.67
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C10H9Cl1N2O1

Molecular Weight

208.04

AlogP

2.45

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

32.67

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	90-31-3
NORMAN SUSDAT
FDA SRS	76806T6L7I
PubChem	66656
ChemSpider	60023.0

Resources

Reference

CAS NUMBER

90-31-3

NORMAN SUSDAT

FDA SRS

76806T6L7I

PubChem

66656

ChemSpider

60023.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

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

Structure

Physicochemical Descriptors

Cross References