EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	299A0P8472
EPA CompTox	DTXSID40199967

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

299A0P8472

EPA CompTox

DTXSID40199967


InChI Key	BEPGTHDUUROBHM-UHFFFAOYSA-N
Smiles	CC(C)=CCn1cnc(N)c2ncnc1-2
InChI	InChI=1S/C10H13N5/c1-7(2)3-4-15-6-14-9(11)8-10(15)13-5-12-8/h3,5-6H,4,11H2,1-2H3

InChI Key

BEPGTHDUUROBHM-UHFFFAOYSA-N

Smiles

CC(C)=CCn1cnc(N)c2ncnc1-2

InChI

InChI=1S/C10H13N5/c1-7(2)3-4-15-6-14-9(11)8-10(15)13-5-12-8/h3,5-6H,4,11H2,1-2H3

Property Name	Value
Molecular Formula	C10H13N5
Molecular Weight	203.12
AlogP	1.33
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	69.62
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C10H13N5

Molecular Weight

203.12

AlogP

1.33

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

69.62

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	520-54-7
NORMAN SUSDAT
FDA SRS	299A0P8472
PubChem	45070
ChemSpider	41001.0

Resources

Reference

CAS NUMBER

520-54-7

NORMAN SUSDAT

FDA SRS

299A0P8472

PubChem

45070

ChemSpider

41001.0

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

TRIACANTHINE

Structure

Physicochemical Descriptors

Cross References