EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	WFT6BXS9Q9
EPA CompTox	DTXSID20184710

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

WFT6BXS9Q9

EPA CompTox

DTXSID20184710


InChI Key	AENIZEZXKCBOIO-UHFFFAOYSA-N
Smiles	Cn1n(c(=O)cc1C)c1ccc(cc1)[N+](=O)[O-]
InChI	InChI=1S/C11H11N3O3/c1-8-7-11(15)13(12(8)2)9-3-5-10(6-4-9)14(16)17/h3-7H,1-2H3

InChI Key

AENIZEZXKCBOIO-UHFFFAOYSA-N

Smiles

Cn1n(c(=O)cc1C)c1ccc(cc1)[N+](=O)[O-]

InChI

InChI=1S/C11H11N3O3/c1-8-7-11(15)13(12(8)2)9-3-5-10(6-4-9)14(16)17/h3-7H,1-2H3

Property Name	Value
Molecular Formula	C11H11N3O3
Molecular Weight	233.08
AlogP	1.39
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	2.0
Polar Surface Area	70.07
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C11H11N3O3

Molecular Weight

233.08

AlogP

1.39

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

2.0

Polar Surface Area

70.07

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	30672-30-1
NORMAN SUSDAT
FDA SRS	WFT6BXS9Q9
PubChem	121736
ChemSpider	88259.0

Resources

Reference

CAS NUMBER

30672-30-1

NORMAN SUSDAT

FDA SRS

WFT6BXS9Q9

PubChem

121736

ChemSpider

88259.0

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-DIMETHYL-1-(4-NITROPHENYL)-3-PYRAZOLIN-5-ONE

Structure

Physicochemical Descriptors

Cross References