EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	X6Y3DED23D
EPA CompTox	DTXSID70200353

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

X6Y3DED23D

EPA CompTox

DTXSID70200353


InChI Key	GPMHHSJZGVOEFS-UHFFFAOYSA-N
Smiles	C1=CC=C(C=C1)C(=O)C2=CC3=C(C=C2)N=C(N3)N
InChI	InChI=1S/C14H11N3O/c15-14-16-11-7-6-10(8-12(11)17-14)13(18)9-4-2-1-3-5-9/h1-8H,(H3,15,16,17)

InChI Key

GPMHHSJZGVOEFS-UHFFFAOYSA-N

Smiles

C1=CC=C(C=C1)C(=O)C2=CC3=C(C=C2)N=C(N3)N

InChI

InChI=1S/C14H11N3O/c15-14-16-11-7-6-10(8-12(11)17-14)13(18)9-4-2-1-3-5-9/h1-8H,(H3,15,16,17)

Property Name	Value
Molecular Formula	C14H11N3O1
Molecular Weight	237.09
AlogP	2.21
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	72.5
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C14H11N3O1

Molecular Weight

237.09

AlogP

2.21

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

72.5

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	52329-60-9
NORMAN SUSDAT
FDA SRS	X6Y3DED23D
PubChem	40320
ChemSpider	36839.0

Resources

Reference

CAS NUMBER

52329-60-9

NORMAN SUSDAT

FDA SRS

X6Y3DED23D

PubChem

40320

ChemSpider

36839.0

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

R-18986

Structure

Physicochemical Descriptors

Cross References