EcoDrugPlus


Keyword(s):	Food Contact Chemicals ; Indoor Environment Substances ; Drinking Water Chemicals
Molecule Category	Free-form
UNII	QKK8999IZA
EPA CompTox	DTXSID50274037

Keyword(s):

Food Contact Chemicals ; Indoor Environment Substances ; Drinking Water Chemicals

Molecule Category

Free-form

UNII

QKK8999IZA

EPA CompTox

DTXSID50274037


InChI Key	CMGDVUCDZOBDNL-UHFFFAOYSA-N
Smiles	n1c2cccc(c2nn1)C
InChI	InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10)

InChI Key

CMGDVUCDZOBDNL-UHFFFAOYSA-N

Smiles

n1c2cccc(c2nn1)C

InChI

InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10)

Property Name	Value
Molecular Formula	C7H7N3
Molecular Weight	133.06
AlogP	1.27
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Polar Surface Area	41.57
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C7H7N3

Molecular Weight

133.06

AlogP

1.27

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Polar Surface Area

41.57

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	29878-31-7
NORMAN SUSDAT
FDA SRS	QKK8999IZA
PubChem	122499
ChemSpider	109219.0

Resources

Reference

CAS NUMBER

29878-31-7

NORMAN SUSDAT

FDA SRS

QKK8999IZA

PubChem

122499

ChemSpider

109219.0

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

4-METHYL-1,2,3-BENZOTRIAZOLE

Structure

Physicochemical Descriptors

Cross References