EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	FIE1VTY749
EPA CompTox	DTXSID5026544

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

FIE1VTY749

EPA CompTox

DTXSID5026544


InChI Key	DMSSTTLDFWKBSX-UHFFFAOYSA-N
Smiles	O=c1nn[nH]c2c1cccc2
InChI	InChI=1S/C7H5N3O/c11-7-5-3-1-2-4-6(5)8-10-9-7/h1-4H,(H,8,9,11)

InChI Key

DMSSTTLDFWKBSX-UHFFFAOYSA-N

Smiles

O=c1nn[nH]c2c1cccc2

InChI

InChI=1S/C7H5N3O/c11-7-5-3-1-2-4-6(5)8-10-9-7/h1-4H,(H,8,9,11)

Property Name	Value
Molecular Formula	C7H5N3O1
Molecular Weight	147.04
AlogP	0.73
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Polar Surface Area	58.9
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C7H5N3O1

Molecular Weight

147.04

AlogP

0.73

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Polar Surface Area

58.9

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	90-16-4
NORMAN SUSDAT
FDA SRS	FIE1VTY749
PubChem	7006
ChemSpider	6740.0

Resources

Reference

CAS NUMBER

90-16-4

NORMAN SUSDAT

FDA SRS

FIE1VTY749

PubChem

7006

ChemSpider

6740.0

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

1,2,3-BENZOTRIAZIN-4(1H)-ONE

Structure

Physicochemical Descriptors

Cross References