EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	I4O795Q03O

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

I4O795Q03O


InChI Key	KWBTZIFLQYYPTH-UHFFFAOYSA-N
Smiles	Cc1ccc(NC2=NCCN2)c(Cl)c1.O[N+]([O-])=O
InChI	InChI=1S/C10H12ClN3/c1-7-2-3-9(8(11)6-7)14-10-12-4-5-13-10/h2-3,6H,4-5H2,1H3,(H2,12,13,14)

InChI Key

KWBTZIFLQYYPTH-UHFFFAOYSA-N

Smiles

Cc1ccc(NC2=NCCN2)c(Cl)c1.O[N+]([O-])=O

InChI

InChI=1S/C10H12ClN3/c1-7-2-3-9(8(11)6-7)14-10-12-4-5-13-10/h2-3,6H,4-5H2,1H3,(H2,12,13,14)

Property Name	Value
Molecular Formula	C10H12Cl1N3
Molecular Weight	209.07
AlogP	2.02
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	36.42
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C10H12Cl1N3

Molecular Weight

209.07

AlogP

2.02

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

36.42

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	4201-22-3
NORMAN SUSDAT
FDA SRS	I4O795Q03O

Resources

Reference

CAS NUMBER

4201-22-3

NORMAN SUSDAT

FDA SRS

I4O795Q03O

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

TOLONIDINE

Structure

Physicochemical Descriptors

Cross References