EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	6C2ZBI733P
EPA CompTox	DTXSID601024261

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

6C2ZBI733P

EPA CompTox

DTXSID601024261


InChI Key	YIICVSCAKJMMDJ-SNVBAGLBSA-N
Smiles	O[C@@H]1CCN2CC3=CC=CC=C3N=C12
InChI	InChI=1S/C11H12N2O/c14-10-5-6-13-7-8-3-1-2-4-9(8)12-11(10)13/h1-4,10,14H,5-7H2/t10-/m1/s1

InChI Key

YIICVSCAKJMMDJ-SNVBAGLBSA-N

Smiles

O[C@@H]1CCN2CC3=CC=CC=C3N=C12

InChI

InChI=1S/C11H12N2O/c14-10-5-6-13-7-8-3-1-2-4-9(8)12-11(10)13/h1-4,10,14H,5-7H2/t10-/m1/s1

Property Name	Value
Molecular Formula	C11H12N2O
Molecular Weight	188.09
AlogP	1.3
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Polar Surface Area	35.83
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C11H12N2O

Molecular Weight

188.09

AlogP

1.3

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Polar Surface Area

35.83

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	6159-55-3
NORMAN SUSDAT
FDA SRS	6C2ZBI733P
PubChem	442929
ChemSpider	391232.0

Resources

Reference

CAS NUMBER

6159-55-3

NORMAN SUSDAT

FDA SRS

6C2ZBI733P

PubChem

442929

ChemSpider

391232.0

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

PEGANINE

Structure

Physicochemical Descriptors

Cross References