EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	08AHL2YV5K
EPA CompTox	DTXSID50160209

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

08AHL2YV5K

EPA CompTox

DTXSID50160209


InChI Key	ARYPMCPJIWUCIP-UHFFFAOYSA-N
Smiles	Cc1ncc(n1CCc1ccncc1)[N+](=O)[O-]
InChI	InChI=1S/C11H12N4O2/c1-9-13-8-11(15(16)17)14(9)7-4-10-2-5-12-6-3-10/h2-3,5-6,8H,4,7H2,1H3

InChI Key

ARYPMCPJIWUCIP-UHFFFAOYSA-N

Smiles

Cc1ncc(n1CCc1ccncc1)[N+](=O)[O-]

InChI

InChI=1S/C11H12N4O2/c1-9-13-8-11(15(16)17)14(9)7-4-10-2-5-12-6-3-10/h2-3,5-6,8H,4,7H2,1H3

Property Name	Value
Molecular Formula	C11H12N4O2
Molecular Weight	232.1
AlogP	1.74
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	4.0
Polar Surface Area	73.85
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C11H12N4O2

Molecular Weight

232.1

AlogP

1.74

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

4.0

Polar Surface Area

73.85

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	13752-33-5
NORMAN SUSDAT
FDA SRS	08AHL2YV5K
PubChem	72080
ChemSpider	65066.0

Resources

Reference

CAS NUMBER

13752-33-5

NORMAN SUSDAT

FDA SRS

08AHL2YV5K

PubChem

72080

ChemSpider

65066.0

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...

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

Last update: Monday, 3 November 2025

PANIDAZOLE

Structure

Physicochemical Descriptors

Cross References