EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	3G8W2A6VAA
EPA CompTox	DTXSID70197234

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

3G8W2A6VAA

EPA CompTox

DTXSID70197234


InChI Key	ZDUVLDCZFKNYHH-UHFFFAOYSA-N
Smiles	O=C1N=C(CC2=CC=CC=C2)NC2=CC=CC=C12
InChI	InChI=1S/C15H12N2O/c18-15-12-8-4-5-9-13(12)16-14(17-15)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17,18)

InChI Key

ZDUVLDCZFKNYHH-UHFFFAOYSA-N

Smiles

O=C1N=C(CC2=CC=CC=C2)NC2=CC=CC=C12

InChI

InChI=1S/C15H12N2O/c18-15-12-8-4-5-9-13(12)16-14(17-15)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17,18)

Property Name	Value
Molecular Formula	C15H12N2O
Molecular Weight	236.09
AlogP	2.93
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	46.01
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C15H12N2O

Molecular Weight

236.09

AlogP

2.93

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

46.01

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	4765-56-4
NORMAN SUSDAT
FDA SRS	3G8W2A6VAA
PubChem	63121
ChemSpider	56805.0

Resources

Reference

CAS NUMBER

4765-56-4

NORMAN SUSDAT

FDA SRS

3G8W2A6VAA

PubChem

63121

ChemSpider

56805.0

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

GLYCOSMININE

Structure

Physicochemical Descriptors

Cross References