EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	D5JUH3HNWF
EPA CompTox	DTXSID10218856

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

D5JUH3HNWF

EPA CompTox

DTXSID10218856


InChI Key	XVPZRKIQCKKYNE-UHFFFAOYSA-N
Smiles	CN1C(CC2=CC=CC=C2)=NC(=O)C2=CC=CC=C12
InChI	InChI=1S/C16H14N2O/c1-18-14-10-6-5-9-13(14)16(19)17-15(18)11-12-7-3-2-4-8-12/h2-10H,11H2,1H3

InChI Key

XVPZRKIQCKKYNE-UHFFFAOYSA-N

Smiles

CN1C(CC2=CC=CC=C2)=NC(=O)C2=CC=CC=C12

InChI

InChI=1S/C16H14N2O/c1-18-14-10-6-5-9-13(14)16(19)17-15(18)11-12-7-3-2-4-8-12/h2-10H,11H2,1H3

Property Name	Value
Molecular Formula	C16H14N2O
Molecular Weight	250.11
AlogP	2.52
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	34.89
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C16H14N2O

Molecular Weight

250.11

AlogP

2.52

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

34.89

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	6873-15-0
NORMAN SUSDAT
FDA SRS	D5JUH3HNWF
PubChem	63123
ChemSpider	56807.0

Resources

Reference

CAS NUMBER

6873-15-0

NORMAN SUSDAT

FDA SRS

D5JUH3HNWF

PubChem

63123

ChemSpider

56807.0

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

GLYCOSINE

Structure

Physicochemical Descriptors

Cross References