EcoDrugPlus


Keyword(s):	Natural Toxins ; Smoke compounds
Molecule Category	Free-form
UNII	7AO144V8IZ
EPA CompTox	DTXSID40197781

Keyword(s):

Natural Toxins ; Smoke compounds

Molecule Category

Free-form

UNII

7AO144V8IZ

EPA CompTox

DTXSID40197781


InChI Key	OILSPHJMIPYURT-UHFFFAOYSA-N
Smiles	C1=CC(=CN=C1)C1=CC(=NC=C1)C1=CN=CC=C1
InChI	InChI=1S/C15H11N3/c1-3-13(10-16-6-1)12-5-8-18-15(9-12)14-4-2-7-17-11-14/h1-11H

InChI Key

OILSPHJMIPYURT-UHFFFAOYSA-N

Smiles

C1=CC(=CN=C1)C1=CC(=NC=C1)C1=CN=CC=C1

InChI

InChI=1S/C15H11N3/c1-3-13(10-16-6-1)12-5-8-18-15(9-12)14-4-2-7-17-11-14/h1-11H

Property Name	Value
Molecular Formula	C15H11N3
Molecular Weight	233.1
AlogP	3.21
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	38.67
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C15H11N3

Molecular Weight

233.1

AlogP

3.21

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

38.67

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	494-04-2
NORMAN SUSDAT
FDA SRS	7AO144V8IZ
PubChem	68123
ChemSpider	61431.0

Resources

Reference

CAS NUMBER

494-04-2

NORMAN SUSDAT

FDA SRS

7AO144V8IZ

PubChem

68123

ChemSpider

61431.0

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

NICOTELLINE

Structure

Physicochemical Descriptors

Cross References